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 | -601.737057 |
Energy at 298.15K | -601.745157 |
HF Energy | -601.737057 |
Nuclear repulsion energy | 227.063146 |
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 | 3970 | 3599 | 98.86 | |||
2 | A | 3861 | 3499 | 55.26 | |||
3 | A | 3828 | 3469 | 95.76 | |||
4 | A | 3813 | 3456 | 14.09 | |||
5 | A | 3726 | 3378 | 2.24 | |||
6 | A | 1836 | 1664 | 55.43 | |||
7 | A | 1764 | 1599 | 231.83 | |||
8 | A | 1687 | 1529 | 192.31 | |||
9 | A | 1566 | 1419 | 88.72 | |||
10 | A | 1427 | 1294 | 1.62 | |||
11 | A | 1400 | 1269 | 266.96 | |||
12 | A | 1286 | 1166 | 21.70 | |||
13 | A | 1101 | 998 | 73.98 | |||
14 | A | 1009 | 915 | 126.19 | |||
15 | A | 874 | 792 | 61.84 | |||
16 | A | 742 | 673 | 0.66 | |||
17 | A | 670 | 607 | 4.81 | |||
18 | A | 572 | 519 | 45.29 | |||
19 | A | 546 | 495 | 3.39 | |||
20 | A | 426 | 386 | 268.58 | |||
21 | A | 425 | 385 | 1.35 | |||
22 | A | 324 | 293 | 11.66 | |||
23 | A | 297 | 269 | 8.41 | |||
24 | A | 110 | 99 | 12.12 |