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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -473.598649 |
Energy at 298.15K | -473.600099 |
Nuclear repulsion energy | 249.334501 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 2116 | 1923 | 0.00 | |||
2 | Ag | 877 | 797 | 0.00 | |||
3 | Ag | 440 | 399 | 0.00 | |||
4 | Au | 230 | 209 | 0.00 | |||
5 | B1u | 1304 | 1185 | 503.92 | |||
6 | B1u | 614 | 558 | 3.11 | |||
7 | B2g | 694 | 630 | 0.00 | |||
8 | B2u | 1492 | 1356 | 458.02 | |||
9 | B2u | 232 | 211 | 5.78 | |||
10 | B3g | 1508 | 1370 | 0.00 | |||
11 | B3g | 617 | 561 | 0.00 | |||
12 | B3u | 489 | 445 | 6.42 |