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 C2H4O3 (1,2,3-trioxolane)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-303.283237
Energy at 298.15K-303.289725
HF Energy-302.434437
Nuclear repulsion energy191.876286
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 MP2/6-31+G**
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' 3242 3049 19.92      
2 A' 3153 2966 40.43      
3 A' 1561 1468 0.23      
4 A' 1371 1289 0.01      
5 A' 1253 1179 1.82      
6 A' 1016 956 22.48      
7 A' 963 906 17.59      
8 A' 883 830 0.50      
9 A' 861 810 1.72      
10 A' 696 654 1.40      
11 A' 408 384 4.81      
12 A" 3225 3033 0.01      
13 A" 3145 2958 16.54      
14 A" 1544 1453 0.91      
15 A" 1377 1295 0.27      
16 A" 1244 1170 0.00      
17 A" 1171 1102 0.09      
18 A" 1037 975 0.46      
19 A" 736 692 30.74      
20 A" 682 641 19.33      
21 A" 106 100 4.25      

Unscaled Zero Point Vibrational Energy (zpe) 14836.1 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 13954.8 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 MP2/6-31+G**
ABC
0.27039 0.24953 0.14597

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G** 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.