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 | -302.563400 |
Energy at 298.15K | -302.570286 |
HF Energy | -302.563400 |
Nuclear repulsion energy | 197.942524 |
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' | 3284 | 2977 | 42.92 | |||
2 | A' | 3215 | 2914 | 62.58 | |||
3 | A' | 1657 | 1502 | 0.28 | |||
4 | A' | 1497 | 1357 | 0.84 | |||
5 | A' | 1357 | 1230 | 4.18 | |||
6 | A' | 1204 | 1091 | 39.68 | |||
7 | A' | 1083 | 981 | 42.52 | |||
8 | A' | 1028 | 932 | 9.15 | |||
9 | A' | 931 | 844 | 0.55 | |||
10 | A' | 814 | 738 | 2.89 | |||
11 | A' | 427 | 387 | 4.22 | |||
12 | A" | 3263 | 2957 | 2.57 | |||
13 | A" | 3200 | 2900 | 30.95 | |||
14 | A" | 1639 | 1486 | 0.34 | |||
15 | A" | 1490 | 1350 | 1.08 | |||
16 | A" | 1353 | 1226 | 0.19 | |||
17 | A" | 1274 | 1155 | 0.57 | |||
18 | A" | 1191 | 1080 | 11.65 | |||
19 | A" | 1051 | 953 | 10.00 | |||
20 | A" | 821 | 744 | 10.24 | |||
21 | A" | 130 | 118 | 2.51 |