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 | -398.473513 |
Energy at 298.15K | -398.485772 |
HF Energy | -398.473513 |
Nuclear repulsion energy | 394.848804 |
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 | 3347 | 3317 | 7.44 | |||
2 | A | 3337 | 3307 | 1.02 | |||
3 | A | 3095 | 3067 | 16.06 | |||
4 | A | 3072 | 3044 | 6.69 | |||
5 | A | 3044 | 3016 | 26.93 | |||
6 | A | 3036 | 3008 | 30.84 | |||
7 | A | 3023 | 2995 | 11.96 | |||
8 | A | 2990 | 2962 | 13.11 | |||
9 | A | 2884 | 2858 | 67.96 | |||
10 | A | 1717 | 1701 | 128.16 | |||
11 | A | 1521 | 1507 | 2.49 | |||
12 | A | 1508 | 1494 | 13.49 | |||
13 | A | 1488 | 1474 | 2.17 | |||
14 | A | 1423 | 1410 | 12.87 | |||
15 | A | 1331 | 1319 | 6.07 | |||
16 | A | 1328 | 1316 | 8.46 | |||
17 | A | 1314 | 1302 | 6.40 | |||
18 | A | 1304 | 1292 | 3.83 | |||
19 | A | 1293 | 1281 | 9.77 | |||
20 | A | 1246 | 1234 | 1.62 | |||
21 | A | 1209 | 1198 | 5.49 | |||
22 | A | 1183 | 1172 | 5.20 | |||
23 | A | 1164 | 1154 | 1.98 | |||
24 | A | 1103 | 1093 | 7.12 | |||
25 | A | 1075 | 1065 | 12.01 | |||
26 | A | 1053 | 1044 | 29.67 | |||
27 | A | 1042 | 1032 | 190.46 | |||
28 | A | 986 | 977 | 21.65 | |||
29 | A | 928 | 919 | 5.56 | |||
30 | A | 901 | 893 | 1.03 | |||
31 | A | 885 | 877 | 4.93 | |||
32 | A | 848 | 840 | 42.16 | |||
33 | A | 821 | 814 | 17.94 | |||
34 | A | 745 | 738 | 7.72 | |||
35 | A | 702 | 695 | 41.27 | |||
36 | A | 657 | 651 | 105.63 | |||
37 | A | 601 | 595 | 55.21 | |||
38 | A | 560 | 555 | 35.91 | |||
39 | A | 484 | 479 | 38.15 | |||
40 | A | 481 | 477 | 18.47 | |||
41 | A | 348 | 345 | 3.60 | |||
42 | A | 261 | 258 | 2.81 | |||
43 | A | 183 | 181 | 0.53 | |||
44 | A | 72 | 71 | 0.56 | |||
45 | A | 45 | 44 | 0.66 |