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 | -528.260751 |
Energy at 298.15K | |
HF Energy | -527.928667 |
Nuclear repulsion energy | 152.863652 |
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 | 3707 | 3489 | 45.15 | |||
2 | A | 3584 | 3374 | 93.59 | |||
3 | A | 3241 | 3050 | 0.85 | |||
4 | A | 3153 | 2968 | 10.86 | |||
5 | A | 3100 | 2918 | 10.41 | |||
6 | A | 1760 | 1656 | 142.96 | |||
7 | A | 1598 | 1504 | 11.68 | |||
8 | A | 1589 | 1496 | 9.40 | |||
9 | A | 1500 | 1412 | 12.25 | |||
10 | A | 1452 | 1367 | 330.69 | |||
11 | A | 1386 | 1305 | 47.55 | |||
12 | A | 1116 | 1051 | 2.81 | |||
13 | A | 1095 | 1031 | 19.24 | |||
14 | A | 997 | 938 | 42.46 | |||
15 | A | 738 | 695 | 196.61 | |||
16 | A | 699 | 658 | 20.16 | |||
17 | A | 587 | 553 | 92.73 | |||
18 | A | 524 | 494 | 32.14 | |||
19 | A | 441 | 415 | 2.07 | |||
20 | A | 381 | 359 | 3.00 | |||
21 | A | 49 | 46 | 0.11 |