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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -288.917902 |
Energy at 298.15K | -288.931328 |
Nuclear repulsion energy | 265.768281 |
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 | 3630 | 3475 | 3.18 | |||
2 | A | 3157 | 3022 | 36.53 | |||
3 | A | 3143 | 3008 | 34.28 | |||
4 | A | 3097 | 2964 | 30.75 | |||
5 | A | 3070 | 2938 | 4.19 | |||
6 | A | 2915 | 2790 | 156.58 | |||
7 | A | 1513 | 1448 | 11.01 | |||
8 | A | 1489 | 1425 | 0.75 | |||
9 | A | 1483 | 1420 | 23.34 | |||
10 | A | 1434 | 1373 | 39.74 | |||
11 | A | 1419 | 1358 | 25.07 | |||
12 | A | 1392 | 1332 | 0.26 | |||
13 | A | 1306 | 1250 | 4.43 | |||
14 | A | 1197 | 1146 | 2.62 | |||
15 | A | 1171 | 1121 | 13.43 | |||
16 | A | 1100 | 1053 | 2.56 | |||
17 | A | 969 | 928 | 18.12 | |||
18 | A | 825 | 790 | 2.41 | |||
19 | A | 795 | 761 | 16.73 | |||
20 | A | 450 | 431 | 4.20 | |||
21 | A | 425 | 407 | 0.22 | |||
22 | A | 208 | 199 | 0.77 | |||
23 | A | 206 | 197 | 1.55 | |||
24 | A | 113 | 108 | 0.26 | |||
25 | A | 3156 | 3021 | 0.16 | |||
26 | A | 3143 | 3008 | 12.76 | |||
27 | A | 3085 | 2952 | 0.23 | |||
28 | A | 3069 | 2937 | 44.63 | |||
29 | A | 2906 | 2781 | 4.98 | |||
30 | A | 1510 | 1445 | 0.50 | |||
31 | A | 1484 | 1420 | 0.90 | |||
32 | A | 1474 | 1411 | 1.80 | |||
33 | A | 1406 | 1346 | 24.70 | |||
34 | A | 1381 | 1321 | 21.28 | |||
35 | A | 1304 | 1248 | 1.28 | |||
36 | A | 1214 | 1162 | 3.70 | |||
37 | A | 1103 | 1056 | 4.89 | |||
38 | A | 1082 | 1036 | 18.79 | |||
39 | A | 966 | 924 | 0.35 | |||
40 | A | 804 | 769 | 0.03 | |||
41 | A | 552 | 529 | 27.51 | |||
42 | A | 408 | 390 | 92.95 | |||
43 | A | 342 | 328 | 1.49 | |||
44 | A | 242 | 231 | 0.01 | |||
45 | A | 143 | 136 | 0.02 |