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 | -287.859944 |
Energy at 298.15K | -287.870333 |
HF Energy | -287.859944 |
Nuclear repulsion energy | 248.258030 |
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 | 3773 | 3603 | 40.99 | |||
2 | A | 3634 | 3470 | 41.42 | |||
3 | A | 3151 | 3009 | 30.69 | |||
4 | A | 3147 | 3005 | 2.55 | |||
5 | A | 3137 | 2996 | 40.00 | |||
6 | A | 3135 | 2994 | 16.17 | |||
7 | A | 3063 | 2925 | 14.58 | |||
8 | A | 3060 | 2922 | 32.44 | |||
9 | A | 3057 | 2919 | 31.57 | |||
10 | A | 1808 | 1727 | 316.50 | |||
11 | A | 1634 | 1560 | 127.73 | |||
12 | A | 1520 | 1451 | 21.45 | |||
13 | A | 1510 | 1442 | 11.91 | |||
14 | A | 1498 | 1430 | 3.79 | |||
15 | A | 1490 | 1423 | 0.17 | |||
16 | A | 1434 | 1369 | 72.90 | |||
17 | A | 1424 | 1360 | 4.51 | |||
18 | A | 1406 | 1343 | 6.51 | |||
19 | A | 1339 | 1278 | 0.57 | |||
20 | A | 1296 | 1237 | 103.63 | |||
21 | A | 1208 | 1153 | 4.79 | |||
22 | A | 1148 | 1096 | 5.65 | |||
23 | A | 1137 | 1086 | 0.41 | |||
24 | A | 1072 | 1024 | 7.57 | |||
25 | A | 985 | 940 | 0.33 | |||
26 | A | 944 | 901 | 1.89 | |||
27 | A | 931 | 889 | 2.41 | |||
28 | A | 782 | 747 | 5.15 | |||
29 | A | 765 | 731 | 3.27 | |||
30 | A | 626 | 598 | 5.69 | |||
31 | A | 592 | 565 | 14.18 | |||
32 | A | 488 | 466 | 2.88 | |||
33 | A | 333 | 318 | 1.14 | |||
34 | A | 290 | 277 | 6.55 | |||
35 | A | 254 | 242 | 106.59 | |||
36 | A | 240 | 229 | 3.28 | |||
37 | A | 236 | 225 | 92.76 | |||
38 | A | 200 | 191 | 3.90 | |||
39 | A | 23 | 22 | 8.63 |