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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -379.325749 |
Energy at 298.15K | -379.331587 |
HF Energy | -378.977125 |
Nuclear repulsion energy | 234.072832 |
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 | 3319 | 3319 | 0.00 | |||
2 | Ag | 3124 | 3124 | 0.00 | |||
3 | Ag | 1741 | 1741 | 0.00 | |||
4 | Ag | 1480 | 1480 | 0.00 | |||
5 | Ag | 1419 | 1419 | 0.00 | |||
6 | Ag | 1255 | 1255 | 0.00 | |||
7 | Ag | 684 | 684 | 0.00 | |||
8 | Ag | 208 | 208 | 0.00 | |||
9 | Ag | 169 | 169 | 0.00 | |||
10 | Au | 1099 | 1099 | 57.85 | |||
11 | Au | 967 | 967 | 241.54 | |||
12 | Au | 174 | 174 | 5.39 | |||
13 | Au | 74 | 74 | 2.07 | |||
14 | Bg | 1081 | 1081 | 0.00 | |||
15 | Bg | 937 | 937 | 0.00 | |||
16 | Bg | 264 | 264 | 0.00 | |||
17 | Bu | 3397 | 3397 | 1590.72 | |||
18 | Bu | 3120 | 3120 | 228.85 | |||
19 | Bu | 1796 | 1796 | 765.98 | |||
20 | Bu | 1457 | 1457 | 0.64 | |||
21 | Bu | 1413 | 1413 | 44.18 | |||
22 | Bu | 1256 | 1256 | 366.98 | |||
23 | Bu | 705 | 705 | 52.84 | |||
24 | Bu | 264 | 264 | 50.74 |