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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -492.831907 |
Energy at 298.15K | -492.835559 |
HF Energy | -492.831907 |
Nuclear repulsion energy | 93.529544 |
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' | 3391 | 3342 | 0.95 | 228.72 | 0.32 | 0.48 |
2 | A' | 2982 | 2939 | 40.70 | 145.34 | 0.41 | 0.58 |
3 | A' | 2619 | 2581 | 0.02 | 112.27 | 0.26 | 0.41 |
4 | A' | 1609 | 1586 | 186.96 | 16.95 | 0.17 | 0.30 |
5 | A' | 1353 | 1333 | 19.34 | 5.55 | 0.09 | 0.17 |
6 | A' | 1172 | 1155 | 29.70 | 12.51 | 0.61 | 0.76 |
7 | A' | 904 | 891 | 49.56 | 5.08 | 0.45 | 0.62 |
8 | A' | 674 | 664 | 83.51 | 6.43 | 0.27 | 0.42 |
9 | A' | 423 | 417 | 13.81 | 4.87 | 0.47 | 0.64 |
10 | A" | 1018 | 1004 | 1.53 | 0.79 | 0.75 | 0.86 |
11 | A" | 716 | 706 | 83.63 | 2.72 | 0.75 | 0.86 |
12 | A" | 389 | 384 | 37.08 | 2.85 | 0.75 | 0.86 |