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All results from a given calculation for C2H4O3 (1,2,3-trioxolane)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-302.563400
Energy at 298.15K-302.570286
HF Energy-302.563400
Nuclear repulsion energy197.942524
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 HF/Def2TZVPP
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' 3284 2977 42.92      
2 A' 3215 2914 62.58      
3 A' 1657 1502 0.28      
4 A' 1497 1357 0.84      
5 A' 1357 1230 4.18      
6 A' 1204 1091 39.68      
7 A' 1083 981 42.52      
8 A' 1028 932 9.15      
9 A' 931 844 0.55      
10 A' 814 738 2.89      
11 A' 427 387 4.22      
12 A" 3263 2957 2.57      
13 A" 3200 2900 30.95      
14 A" 1639 1486 0.34      
15 A" 1490 1350 1.08      
16 A" 1353 1226 0.19      
17 A" 1274 1155 0.57      
18 A" 1191 1080 11.65      
19 A" 1051 953 10.00      
20 A" 821 744 10.24      
21 A" 130 118 2.51      

Unscaled Zero Point Vibrational Energy (zpe) 15953.1 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 14459.9 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 HF/Def2TZVPP An error occurred on the server when processing the URL. Please contact the system administrator.

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