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 | -1307.501834 |
Energy at 298.15K | -1307.506965 |
Nuclear repulsion energy | 425.056712 |
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 | 3072 | 3026 | 1.50 | |||
2 | A | 3062 | 3017 | 0.54 | |||
3 | A | 3001 | 2956 | 6.71 | |||
4 | A | 2999 | 2954 | 8.74 | |||
5 | A | 1408 | 1387 | 4.50 | |||
6 | A | 1393 | 1373 | 16.53 | |||
7 | A | 1268 | 1249 | 14.57 | |||
8 | A | 1229 | 1210 | 4.52 | |||
9 | A | 1151 | 1134 | 22.38 | |||
10 | A | 1110 | 1094 | 237.51 | |||
11 | A | 1087 | 1070 | 0.75 | |||
12 | A | 999 | 984 | 6.71 | |||
13 | A | 934 | 920 | 4.60 | |||
14 | A | 871 | 858 | 32.58 | |||
15 | A | 823 | 810 | 44.09 | |||
16 | A | 688 | 678 | 1.54 | |||
17 | A | 687 | 677 | 0.79 | |||
18 | A | 499 | 492 | 7.00 | |||
19 | A | 478 | 471 | 3.53 | |||
20 | A | 444 | 438 | 1.33 | |||
21 | A | 386 | 381 | 0.66 | |||
22 | A | 244 | 240 | 1.71 | |||
23 | A | 239 | 236 | 0.32 | |||
24 | A | 110 | 109 | 1.44 |