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 | -667.740975 |
Energy at 298.15K | -667.751171 |
Nuclear repulsion energy | 352.112929 |
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 | 3204 | 3058 | 2.18 | |||
2 | A | 3196 | 3050 | 1.02 | |||
3 | A | 3170 | 3025 | 10.13 | |||
4 | A | 3149 | 3006 | 6.41 | |||
5 | A | 3139 | 2995 | 14.11 | |||
6 | A | 3094 | 2953 | 4.41 | |||
7 | A | 3091 | 2950 | 2.52 | |||
8 | A | 3074 | 2934 | 17.79 | |||
9 | A | 1523 | 1454 | 10.33 | |||
10 | A | 1520 | 1451 | 13.30 | |||
11 | A | 1478 | 1410 | 15.22 | |||
12 | A | 1475 | 1408 | 4.00 | |||
13 | A | 1467 | 1400 | 4.02 | |||
14 | A | 1433 | 1368 | 3.20 | |||
15 | A | 1372 | 1310 | 29.41 | |||
16 | A | 1350 | 1288 | 146.99 | |||
17 | A | 1319 | 1259 | 80.61 | |||
18 | A | 1282 | 1224 | 10.50 | |||
19 | A | 1148 | 1095 | 167.30 | |||
20 | A | 1099 | 1049 | 1.88 | |||
21 | A | 1078 | 1029 | 12.33 | |||
22 | A | 1007 | 961 | 3.62 | |||
23 | A | 984 | 940 | 28.33 | |||
24 | A | 976 | 932 | 12.57 | |||
25 | A | 805 | 769 | 57.20 | |||
26 | A | 734 | 701 | 24.73 | |||
27 | A | 657 | 627 | 12.54 | |||
28 | A | 496 | 473 | 22.95 | |||
29 | A | 447 | 426 | 33.89 | |||
30 | A | 401 | 382 | 8.05 | |||
31 | A | 315 | 301 | 1.02 | |||
32 | A | 286 | 273 | 1.64 | |||
33 | A | 231 | 221 | 2.11 | |||
34 | A | 209 | 200 | 1.12 | |||
35 | A | 197 | 188 | 0.14 | |||
36 | A | 90 | 86 | 2.85 |