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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 |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -192.240877 |
Energy at 298.15K | -192.246023 |
HF Energy | -192.240877 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 78.519758 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3792 | 3661 | 9.36 | |||
2 | A' | 3690 | 3563 | 391.81 | |||
3 | A' | 3096 | 2989 | 47.74 | |||
4 | A' | 2975 | 2873 | 77.94 | |||
5 | A' | 1611 | 1555 | 69.90 | |||
6 | A' | 1509 | 1457 | 2.38 | |||
7 | A' | 1488 | 1436 | 9.84 | |||
8 | A' | 1419 | 1369 | 37.19 | |||
9 | A' | 1114 | 1076 | 16.76 | |||
10 | A' | 1060 | 1023 | 103.53 | |||
11 | A' | 247 | 238 | 234.68 | |||
12 | A' | 179 | 173 | 21.06 | |||
13 | A' | 75 | 73 | 39.11 | |||
14 | A" | 3898 | 3763 | 70.25 | |||
15 | A" | 3013 | 2909 | 85.10 | |||
16 | A" | 1490 | 1439 | 1.24 | |||
17 | A" | 1171 | 1131 | 0.39 | |||
18 | A" | 690 | 666 | 162.84 | |||
19 | A" | 191 | 184 | 1.46 | |||
20 | A" | 83 | 80 | 20.99 | |||
21 | A" | 56 | 54 | 39.83 |