description |
Value |
Reference |
Comment |
Atom number |
rCC |
1.470 |
1976Hellwege(II/7) |
!assumed, from C=O |
3 |
4 |
| |
rCC |
1.345 |
1976Hellwege(II/7) |
!assumed |
2 |
3 |
| |
rCC |
1.501 |
1976Hellwege(II/7) |
!assumed, to end |
1 |
2 |
| |
rCO |
1.219 |
1976Hellwege(II/7) |
!assumed |
4 |
5 |
| |
rCH |
1.108 |
1976Hellwege(II/7) |
!assumed, C with =O |
4 |
6 |
| |
rCH |
1.086 |
1976Hellwege(II/7) |
!assumed, C with =C away from O |
2 |
8 |
| |
rCH |
1.084 |
1976Hellwege(II/7) |
!assumed, C with =C towards O |
3 |
7 |
| |
rCH |
1.090 |
1976Hellwege(II/7) |
!assumed, end C |
1 |
9 |
| |
aCCC |
119.8 |
1976Hellwege(II/7) |
!assumed, towards =O |
2 |
3 |
4 |
|
aCCO |
123.3 |
1976Hellwege(II/7) |
!assumed |
3 |
4 |
5 |
|
aHCC |
115.1 |
1976Hellwege(II/7) |
!assumed, middle C has =O |
3 |
4 |
6 |
|
aHCH |
109.5 |
1976Hellwege(II/7) |
!assumed, end C |
9 |
1 |
10 |
|
aHCC |
109.5 |
1976Hellwege(II/7) |
!assumed, towards end C |
2 |
1 |
9 |
|
aHCC |
122.8 |
1976Hellwege(II/7) |
!assumed |
2 |
3 |
7 |
|
aCCC |
125.6 |
1976Hellwege(II/7) |
|
2 |
3 |
4 |
|
aHCC |
116.1 |
1976Hellwege(II/7) |
|
3 |
4 |
6 |
|
dHCCH |
120.5 |
|
from HF/6-31G* |
9 |
1 |
2 |
10 |