Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
1 | 2 | no | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -3110.884389 |
Energy at 298.15K | |
HF Energy | -3110.079018 |
Nuclear repulsion energy | 289.555277 |
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' | 197 | 188 | 6.08 | |||
2 | A' | 254 | 243 | 0.74 | |||
3 | A' | 676 | 646 | 46.60 | |||
4 | A' | 775 | 741 | 22.84 | |||
5 | A' | 1090 | 1042 | 1.17 | |||
6 | A' | 1249 | 1193 | 43.57 | |||
7 | A' | 1342 | 1283 | 1.17 | |||
8 | A' | 1504 | 1437 | 3.66 | |||
9 | A' | 1511 | 1444 | 2.92 | |||
10 | A' | 3126 | 2987 | 2.66 | |||
11 | A' | 3136 | 2996 | 8.90 | |||
12 | A" | 113 | 108 | 5.31 | |||
13 | A" | 773 | 739 | 2.37 | |||
14 | A" | 993 | 949 | 0.27 | |||
15 | A" | 1147 | 1096 | 1.98 | |||
16 | A" | 1312 | 1254 | 0.01 | |||
17 | A" | 3181 | 3040 | 0.45 | |||
18 | A" | 3206 | 3063 | 1.62 |