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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -246.749673 |
Energy at 298.15K | -246.756123 |
Nuclear repulsion energy | 208.031415 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3359 | 3051 | 5.34 | |||
2 | A1 | 3331 | 3026 | 18.81 | |||
3 | A1 | 3318 | 3015 | 3.64 | |||
4 | A1 | 1785 | 1621 | 42.01 | |||
5 | A1 | 1642 | 1492 | 8.08 | |||
6 | A1 | 1334 | 1212 | 6.25 | |||
7 | A1 | 1172 | 1065 | 3.79 | |||
8 | A1 | 1117 | 1015 | 8.96 | |||
9 | A1 | 1087 | 987 | 4.25 | |||
10 | A1 | 659 | 598 | 5.15 | |||
11 | A2 | 1125 | 1023 | 0.00 | |||
12 | A2 | 983 | 893 | 0.00 | |||
13 | A2 | 435 | 396 | 0.00 | |||
14 | B1 | 1127 | 1024 | 0.26 | |||
15 | B1 | 1072 | 973 | 0.03 | |||
16 | B1 | 836 | 760 | 21.17 | |||
17 | B1 | 776 | 705 | 67.31 | |||
18 | B1 | 462 | 419 | 4.04 | |||
19 | B2 | 3350 | 3044 | 37.76 | |||
20 | B2 | 3318 | 3015 | 25.96 | |||
21 | B2 | 1772 | 1610 | 20.06 | |||
22 | B2 | 1590 | 1445 | 40.27 | |||
23 | B2 | 1494 | 1357 | 0.88 | |||
24 | B2 | 1298 | 1179 | 0.26 | |||
25 | B2 | 1165 | 1059 | 5.73 | |||
26 | B2 | 1146 | 1042 | 4.67 | |||
27 | B2 | 718 | 652 | 0.26 |