|
Gas phase |
Gas phase |
MD average |
MD average |
MD
average |
Coordinate |
|
|
|
|
|
C1-O1
|
1.291 |
1.216 |
1.312±0.033 |
1.268±0.023 |
1.248±0.024 |
C1-O2
|
1.277 |
1.368 |
1.302±0.029 |
1.269±0.022 |
1.320±0.039 |
C1-C2
|
1.489 |
1.535 |
1.453±0.032 |
1.567±0.038 |
1.541±0.037 |
N-C2
|
1.406 |
1.462 |
1.381±0.031 |
1.520±0.040 |
1.486±0.034 |
C2-C3
|
1.485 |
1.494 |
1.498±0.037 |
1.490±0.037 |
1.503±0.037 |
C2-Hα
|
- |
1.112 |
- |
1.118±0.060 |
1.123±0.062 |
N-H1
|
1.027 |
1.022 |
1.028±0.025 |
1.058±0.037 |
1.0324±0.019 |
N-H2
|
1.036 |
1.023 |
1.031±0.027 |
1.056±0.025 |
1.032±0.022 |
O1-C1-O2
|
127.914 |
123.621 |
122.135±3.301 |
126.642±2.914 |
123.763±2.686 |
C1-C2-N |
116.903 |
109.541 |
118.487±3.319 |
109.172±3.098 |
109.636±3.143 |
HαC2C1O1
|
- |
131.917 |
- |
116.195±12.236 |
134.459±18.891 |
C1C2NH1
|
168.631 |
165.528 |
164.698±8.965 |
151.413±12.563 |
102.938±19.378 |
C1C2C3H4
|
234.749 |
78.678 |
250.228±36.038 |
265.263±28.014 |
94.760±29.684 |