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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -268.525890 |
Energy at 298.15K | -268.536895 |
Nuclear repulsion energy | 245.128523 |
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 | 3308 | 2996 | 10.30 | |||
2 | A | 3279 | 2969 | 55.46 | |||
3 | A | 3272 | 2963 | 5.94 | |||
4 | A | 3266 | 2957 | 27.03 | |||
5 | A | 3260 | 2952 | 17.32 | |||
6 | A | 3258 | 2950 | 11.35 | |||
7 | A | 3247 | 2940 | 3.88 | |||
8 | A | 3212 | 2909 | 3.99 | |||
9 | A | 3202 | 2899 | 11.07 | |||
10 | A | 3198 | 2896 | 23.70 | |||
11 | A | 1924 | 1743 | 139.78 | |||
12 | A | 1681 | 1523 | 22.19 | |||
13 | A | 1677 | 1519 | 7.73 | |||
14 | A | 1667 | 1509 | 3.10 | |||
15 | A | 1661 | 1504 | 2.62 | |||
16 | A | 1650 | 1494 | 13.83 | |||
17 | A | 1631 | 1477 | 12.39 | |||
18 | A | 1586 | 1437 | 9.09 | |||
19 | A | 1566 | 1418 | 7.32 | |||
20 | A | 1558 | 1411 | 35.48 | |||
21 | A | 1479 | 1339 | 0.92 | |||
22 | A | 1464 | 1326 | 3.43 | |||
23 | A | 1356 | 1228 | 40.65 | |||
24 | A | 1306 | 1182 | 5.43 | |||
25 | A | 1234 | 1117 | 2.65 | |||
26 | A | 1212 | 1097 | 25.87 | |||
27 | A | 1126 | 1019 | 5.51 | |||
28 | A | 1058 | 958 | 0.50 | |||
29 | A | 1037 | 939 | 1.44 | |||
30 | A | 1030 | 933 | 28.16 | |||
31 | A | 940 | 851 | 5.25 | |||
32 | A | 751 | 680 | 3.87 | |||
33 | A | 664 | 602 | 0.12 | |||
34 | A | 554 | 502 | 9.40 | |||
35 | A | 525 | 475 | 7.46 | |||
36 | A | 361 | 327 | 2.63 | |||
37 | A | 301 | 272 | 1.70 | |||
38 | A | 283 | 257 | 0.18 | |||
39 | A | 268 | 243 | 0.12 | |||
40 | A | 233 | 211 | 0.42 | |||
41 | A | 146 | 132 | 0.08 | |||
42 | A | 60 | 54 | 3.69 |