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 | -307.107837 |
Energy at 298.15K | -307.114596 |
HF Energy | -307.107837 |
Nuclear repulsion energy | 271.558468 |
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' | 3818 | 3628 | 49.09 | |||
2 | A' | 3245 | 3084 | 4.83 | |||
3 | A' | 3238 | 3077 | 18.21 | |||
4 | A' | 3223 | 3063 | 18.42 | |||
5 | A' | 3215 | 3055 | 0.15 | |||
6 | A' | 3192 | 3033 | 15.23 | |||
7 | A' | 1698 | 1614 | 52.19 | |||
8 | A' | 1684 | 1600 | 36.77 | |||
9 | A' | 1564 | 1486 | 60.96 | |||
10 | A' | 1530 | 1454 | 32.31 | |||
11 | A' | 1406 | 1336 | 27.44 | |||
12 | A' | 1377 | 1308 | 17.59 | |||
13 | A' | 1332 | 1266 | 78.01 | |||
14 | A' | 1221 | 1161 | 139.68 | |||
15 | A' | 1205 | 1145 | 5.33 | |||
16 | A' | 1189 | 1130 | 5.15 | |||
17 | A' | 1112 | 1057 | 11.85 | |||
18 | A' | 1064 | 1011 | 4.69 | |||
19 | A' | 1019 | 968 | 0.61 | |||
20 | A' | 843 | 801 | 16.76 | |||
21 | A' | 631 | 600 | 0.37 | |||
22 | A' | 536 | 510 | 0.95 | |||
23 | A' | 408 | 388 | 10.63 | |||
24 | A" | 988 | 939 | 0.19 | |||
25 | A" | 961 | 913 | 0.10 | |||
26 | A" | 891 | 846 | 7.27 | |||
27 | A" | 828 | 787 | 0.01 | |||
28 | A" | 767 | 729 | 64.14 | |||
29 | A" | 704 | 669 | 15.09 | |||
30 | A" | 520 | 494 | 8.00 | |||
31 | A" | 422 | 401 | 0.19 | |||
32 | A" | 370 | 351 | 126.35 | |||
33 | A" | 234 | 223 | 0.86 |