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 CH2CHO (Vinyloxy radical)

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-152.273861
Energy at 298.15K-152.276498
HF Energy-152.273861
Nuclear repulsion energy62.442044
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 BLYP/3-21G
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' 3197 3179 6.90      
2 A' 3086 3069 2.91      
3 A' 2848 2833 110.81      
4 A' 1473 1465 7.86      
5 A' 1454 1446 2.84      
6 A' 1321 1314 12.07      
7 A' 1123 1117 11.13      
8 A' 966 961 3.39      
9 A' 482 479 9.23      
10 A" 978 972 0.30      
11 A" 761 757 49.53      
12 A" 458 455 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 9073.1 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9023.2 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 BLYP/3-21G
ABC
2.21826 0.36668 0.31467

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

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.