return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-30.397101
Energy at 298.15K-30.403711
HF Energy-30.093581
Nuclear repulsion energy48.014773
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 MP2/CEP-121G
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' 3631 3544 7.83 120.18 0.30 0.46
2 A' 3085 3011 41.78 56.25 0.74 0.85
3 A' 2983 2912 22.07 200.66 0.02 0.03
4 A' 2966 2895 71.30 60.57 0.23 0.38
5 A' 1548 1511 0.42 2.83 0.75 0.85
6 A' 1523 1487 5.64 22.22 0.74 0.85
7 A' 1462 1427 18.37 5.78 0.51 0.67
8 A' 1435 1400 3.42 1.20 0.59 0.74
9 A' 1252 1222 54.02 9.27 0.64 0.78
10 A' 1076 1050 0.58 8.93 0.44 0.61
11 A' 1024 999 71.49 6.09 0.36 0.53
12 A' 868 847 27.95 10.81 0.27 0.42
13 A' 397 388 16.19 0.43 0.61 0.76
14 A" 3106 3031 49.65 36.71 0.75 0.86
15 A" 3031 2959 56.08 93.41 0.75 0.86
16 A" 1507 1471 5.87 12.56 0.75 0.86
17 A" 1284 1253 0.65 12.39 0.75 0.86
18 A" 1167 1139 3.56 7.13 0.75 0.86
19 A" 824 804 0.00 0.03 0.75 0.86
20 A" 288 281 119.52 4.41 0.75 0.86
21 A" 225 219 65.52 1.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17341.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 16925.4 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 MP2/CEP-121G
ABC
1.10019 0.29923 0.25875

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.