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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -189.928826 |
Energy at 298.15K | -189.939325 |
Nuclear repulsion energy | 136.940320 |
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 | 3605 | 3380 | 0.47 | |||
2 | A | 3205 | 3005 | 2.82 | |||
3 | A | 3165 | 2967 | 15.73 | |||
4 | A | 3089 | 2896 | 83.85 | |||
5 | A | 1592 | 1492 | 2.41 | |||
6 | A | 1581 | 1483 | 0.16 | |||
7 | A | 1555 | 1458 | 0.16 | |||
8 | A | 1507 | 1413 | 0.13 | |||
9 | A | 1307 | 1225 | 17.38 | |||
10 | A | 1199 | 1125 | 0.06 | |||
11 | A | 1173 | 1100 | 0.64 | |||
12 | A | 966 | 906 | 25.60 | |||
13 | A | 777 | 729 | 136.82 | |||
14 | A | 347 | 325 | 8.40 | |||
15 | A | 332 | 311 | 0.53 | |||
16 | A | 188 | 176 | 1.02 | |||
17 | B | 3621 | 3395 | 0.94 | |||
18 | B | 3205 | 3005 | 54.82 | |||
19 | B | 3163 | 2966 | 71.06 | |||
20 | B | 3076 | 2884 | 6.62 | |||
21 | B | 1578 | 1480 | 9.13 | |||
22 | B | 1548 | 1452 | 11.33 | |||
23 | B | 1502 | 1408 | 1.64 | |||
24 | B | 1488 | 1395 | 0.10 | |||
25 | B | 1213 | 1137 | 2.05 | |||
26 | B | 1172 | 1099 | 25.08 | |||
27 | B | 1058 | 992 | 0.08 | |||
28 | B | 820 | 769 | 35.58 | |||
29 | B | 522 | 489 | 2.31 | |||
30 | B | 235 | 220 | 0.95 |