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 | -1147.810378 |
Energy at 298.15K | -1147.814401 |
HF Energy | -1147.810378 |
Nuclear repulsion energy | 450.662426 |
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 | 3159 | 3100 | 0.00 | |||
2 | Ag | 1632 | 1601 | 0.00 | |||
3 | Ag | 1162 | 1140 | 0.00 | |||
4 | Ag | 1125 | 1104 | 0.00 | |||
5 | Ag | 757 | 743 | 0.00 | |||
6 | Ag | 330 | 324 | 0.00 | |||
7 | Au | 915 | 898 | 0.00 | |||
8 | Au | 411 | 403 | 0.00 | |||
9 | B1g | 791 | 777 | 0.00 | |||
10 | B1u | 3146 | 3087 | 0.65 | |||
11 | B1u | 1484 | 1456 | 129.80 | |||
12 | B1u | 1094 | 1074 | 85.17 | |||
13 | B1u | 996 | 977 | 55.01 | |||
14 | B1u | 557 | 547 | 32.01 | |||
15 | B2g | 916 | 899 | 0.00 | |||
16 | B2g | 684 | 672 | 0.00 | |||
17 | B2g | 293 | 288 | 0.00 | |||
18 | B2u | 3158 | 3099 | 0.01 | |||
19 | B2u | 1432 | 1405 | 3.47 | |||
20 | B2u | 1390 | 1364 | 1.52 | |||
21 | B2u | 1096 | 1075 | 8.77 | |||
22 | B2u | 219 | 215 | 1.01 | |||
23 | B3g | 3147 | 3088 | 0.00 | |||
24 | B3g | 1625 | 1594 | 0.00 | |||
25 | B3g | 1261 | 1237 | 0.00 | |||
26 | B3g | 621 | 609 | 0.00 | |||
27 | B3g | 348 | 342 | 0.00 | |||
28 | B3u | 795 | 780 | 57.24 | |||
29 | B3u | 479 | 470 | 14.95 | |||
30 | B3u | 101 | 99 | 0.48 |