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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -270.096363 |
Energy at 298.15K | -270.106051 |
HF Energy | -269.901218 |
Nuclear repulsion energy | 233.247192 |
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 | 3141 | 3141 | 7.67 | |||
2 | A | 3134 | 3134 | 18.45 | |||
3 | A | 3072 | 3072 | 22.53 | |||
4 | A | 3065 | 3065 | 7.06 | |||
5 | A | 1709 | 1709 | 141.65 | |||
6 | A | 1568 | 1568 | 1.41 | |||
7 | A | 1521 | 1521 | 0.00 | |||
8 | A | 1384 | 1384 | 0.11 | |||
9 | A | 1350 | 1350 | 1.64 | |||
10 | A | 1261 | 1261 | 0.05 | |||
11 | A | 1206 | 1206 | 0.43 | |||
12 | A | 1066 | 1066 | 0.81 | |||
13 | A | 1014 | 1014 | 0.24 | |||
14 | A | 909 | 909 | 0.42 | |||
15 | A | 836 | 836 | 0.17 | |||
16 | A | 740 | 740 | 1.13 | |||
17 | A | 588 | 588 | 4.72 | |||
18 | A | 219 | 219 | 0.04 | |||
19 | B | 3146 | 3146 | 40.81 | |||
20 | B | 3136 | 3136 | 20.82 | |||
21 | B | 3076 | 3076 | 36.09 | |||
22 | B | 3063 | 3063 | 8.70 | |||
23 | B | 1561 | 1561 | 5.48 | |||
24 | B | 1521 | 1521 | 20.97 | |||
25 | B | 1392 | 1392 | 2.52 | |||
26 | B | 1341 | 1341 | 1.41 | |||
27 | B | 1296 | 1296 | 0.35 | |||
28 | B | 1209 | 1209 | 0.45 | |||
29 | B | 1184 | 1184 | 80.51 | |||
30 | B | 997 | 997 | 14.45 | |||
31 | B | 961 | 961 | 2.02 | |||
32 | B | 869 | 869 | 9.41 | |||
33 | B | 606 | 606 | 2.68 | |||
34 | B | 472 | 472 | 2.77 | |||
35 | B | 455 | 455 | 6.57 | |||
36 | B | 101 | 101 | 5.99 |