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All results from a given calculation for CH3OCHO (methyl formate)

using model chemistry: B1B95/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-31G**
 hartrees
Energy at 0K-228.980417
Energy at 298.15K-228.985384
Nuclear repulsion energy122.703787
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B1B95/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3205 3060 13.07      
2 A' 3083 2943 5.09      
3 A' 3075 2936 75.97      
4 A' 1859 1775 269.92      
5 A' 1506 1438 10.03      
6 A' 1476 1409 5.07      
7 A' 1407 1343 1.91      
8 A' 1266 1209 265.09      
9 A' 1197 1143 36.37      
10 A' 975 931 22.52      
11 A' 787 751 9.06      
12 A' 314 299 15.18      
13 A" 3166 3023 18.04      
14 A" 1497 1429 8.16      
15 A" 1180 1127 0.85      
16 A" 1042 995 0.32      
17 A" 356 340 26.08      
18 A" 165 158 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 13777.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13154.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31G**
ABC
0.66835 0.23319 0.17868

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G** An error occurred on the server when processing the URL. Please contact the system administrator.

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