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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -615.732612 |
Energy at 298.15K | -615.739838 |
HF Energy | -615.039059 |
Nuclear repulsion energy | 202.704156 |
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' | 3270 | 3114 | 7.06 | |||
2 | A' | 3210 | 3058 | 5.59 | |||
3 | A' | 3186 | 3034 | 23.09 | |||
4 | A' | 3085 | 2939 | 16.67 | |||
5 | A' | 3070 | 2924 | 26.22 | |||
6 | A' | 1696 | 1616 | 17.82 | |||
7 | A' | 1507 | 1436 | 4.14 | |||
8 | A' | 1471 | 1401 | 1.97 | |||
9 | A' | 1416 | 1348 | 7.56 | |||
10 | A' | 1374 | 1308 | 13.24 | |||
11 | A' | 1317 | 1254 | 0.68 | |||
12 | A' | 1260 | 1200 | 6.66 | |||
13 | A' | 1127 | 1074 | 2.37 | |||
14 | A' | 1048 | 999 | 8.13 | |||
15 | A' | 917 | 874 | 8.15 | |||
16 | A' | 864 | 823 | 47.15 | |||
17 | A' | 525 | 500 | 1.60 | |||
18 | A' | 329 | 314 | 0.72 | |||
19 | A' | 188 | 180 | 0.29 | |||
20 | A" | 3183 | 3032 | 23.16 | |||
21 | A" | 3114 | 2966 | 12.23 | |||
22 | A" | 1498 | 1427 | 6.68 | |||
23 | A" | 1292 | 1231 | 0.14 | |||
24 | A" | 1104 | 1051 | 1.65 | |||
25 | A" | 974 | 928 | 38.65 | |||
26 | A" | 821 | 782 | 4.75 | |||
27 | A" | 724 | 690 | 0.36 | |||
28 | A" | 316 | 301 | 0.51 | |||
29 | A" | 202 | 193 | 0.58 | |||
30 | A" | 145 | 138 | 0.59 |
A | B | C |
---|---|---|
0.47175 | 0.05275 | 0.04831 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.924 | -1.677 | 0.000 |
H2 | 2.484 | -2.625 | 0.000 |
H3 | 2.227 | -1.105 | 0.893 |
H4 | 2.227 | -1.105 | -0.893 |
C5 | 0.419 | -1.945 | 0.000 |
H6 | 0.150 | -2.560 | -0.880 |
H7 | 0.150 | -2.560 | 0.880 |
C8 | 0.000 | 0.547 | 0.000 |
Cl9 | -1.062 | 1.928 | 0.000 |
H10 | 1.059 | 0.814 | 0.000 |
C11 | -0.459 | -0.718 | 0.000 |
H12 | -1.545 | -0.877 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | Cl9 | H10 | C11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1017 | 1.1028 | 1.1028 | 1.5288 | 2.1678 | 2.1678 | 2.9405 | 4.6804 | 2.6370 | 2.5683 | 3.5592 | H2 | 1.1017 | 1.7818 | 1.7818 | 2.1746 | 2.4949 | 2.4949 | 4.0293 | 5.7710 | 3.7233 | 3.5070 | 4.3915 | H3 | 1.1028 | 1.7818 | 1.7857 | 2.1849 | 3.0941 | 2.5358 | 2.9133 | 4.5622 | 2.4178 | 2.8570 | 3.8827 | H4 | 1.1028 | 1.7818 | 1.7857 | 2.1849 | 2.5358 | 3.0941 | 2.9133 | 4.5622 | 2.4178 | 2.8570 | 3.8827 | C5 | 1.5288 | 2.1746 | 2.1849 | 2.1849 | 1.1067 | 1.1067 | 2.5269 | 4.1458 | 2.8326 | 1.5085 | 2.2346 | H6 | 2.1678 | 2.4949 | 3.0941 | 2.5358 | 1.1067 | 1.7601 | 3.2327 | 4.7309 | 3.6036 | 2.1304 | 2.5453 | H7 | 2.1678 | 2.4949 | 2.5358 | 3.0941 | 1.1067 | 1.7601 | 3.2327 | 4.7309 | 3.6036 | 2.1304 | 2.5453 | C8 | 2.9405 | 4.0293 | 2.9133 | 2.9133 | 2.5269 | 3.2327 | 3.2327 | 1.7417 | 1.0922 | 1.3456 | 2.1010 | Cl9 | 4.6804 | 5.7710 | 4.5622 | 4.5622 | 4.1458 | 4.7309 | 4.7309 | 1.7417 | 2.3954 | 2.7133 | 2.8460 | H10 | 2.6370 | 3.7233 | 2.4178 | 2.4178 | 2.8326 | 3.6036 | 3.6036 | 1.0922 | 2.3954 | 2.1567 | 3.1048 | C11 | 2.5683 | 3.5070 | 2.8570 | 2.8570 | 1.5085 | 2.1304 | 2.1304 | 1.3456 | 2.7133 | 2.1567 | 1.0973 | H12 | 3.5592 | 4.3915 | 3.8827 | 3.8827 | 2.2346 | 2.5453 | 2.5453 | 2.1010 | 2.8460 | 3.1048 | 1.0973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.638 | C1 | C5 | H7 | 109.638 | |
C1 | C5 | C11 | 115.471 | H2 | C1 | H3 | 107.846 | |
H2 | C1 | H4 | 107.846 | H2 | C1 | C5 | 110.470 | |
H3 | C1 | H4 | 108.109 | H3 | C1 | C5 | 111.216 | |
H4 | C1 | C5 | 111.216 | C5 | C11 | C8 | 124.495 | |
C5 | C11 | H12 | 117.215 | H6 | C5 | H7 | 105.352 | |
H6 | C5 | C11 | 108.124 | H7 | C5 | C11 | 108.124 | |
C8 | C11 | H12 | 118.290 | Cl9 | C8 | H10 | 113.411 | |
Cl9 | C8 | C11 | 122.490 | H10 | C8 | C11 | 124.099 |
Electronic state