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 C2H3NO (Nitrosoethylene)

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**
 hartrees
Energy at 0K-207.640847
Energy at 298.15K 
HF Energy-207.640847
Nuclear repulsion energy104.786526
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 PBE1PBE/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' 3303 3148 0.70 59.48 0.69 0.81
2 A' 3212 3061 4.15 149.26 0.15 0.27
3 A' 3194 3044 3.94 15.72 0.72 0.84
4 A' 1723 1642 5.26 12.78 0.12 0.22
5 A' 1662 1584 119.18 71.68 0.28 0.44
6 A' 1431 1363 22.21 20.15 0.40 0.57
7 A' 1297 1236 1.53 7.14 0.53 0.69
8 A' 1172 1118 68.99 22.37 0.50 0.67
9 A' 911 868 25.97 0.10 0.38 0.55
10 A' 621 592 2.22 6.93 0.27 0.42
11 A' 345 329 1.31 0.66 0.67 0.81
12 A" 1019 971 39.16 0.12 0.75 0.86
13 A" 1007 960 19.19 1.66 0.75 0.86
14 A" 687 655 0.63 7.94 0.75 0.86
15 A" 180 172 0.10 1.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10881.6 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 10371.3 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 PBE1PBE/6-31G** 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.