Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -613.245519 |
Energy at 298.15K | -613.251373 |
HF Energy | -612.890956 |
Nuclear repulsion energy | 154.880475 |
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' | 3654 | 3472 | 11.97 | |||
2 | A' | 3167 | 3009 | 9.95 | |||
3 | A' | 3063 | 2910 | 25.81 | |||
4 | A' | 1599 | 1519 | 0.97 | |||
5 | A' | 1559 | 1481 | 5.06 | |||
6 | A' | 1486 | 1412 | 2.11 | |||
7 | A' | 1339 | 1272 | 4.30 | |||
8 | A' | 1256 | 1193 | 48.16 | |||
9 | A' | 1053 | 1000 | 24.25 | |||
10 | A' | 990 | 941 | 55.66 | |||
11 | A' | 720 | 684 | 77.05 | |||
12 | A' | 372 | 353 | 2.99 | |||
13 | A' | 244 | 232 | 13.92 | |||
14 | A" | 3250 | 3087 | 6.27 | |||
15 | A" | 3117 | 2962 | 40.75 | |||
16 | A" | 1349 | 1282 | 0.25 | |||
17 | A" | 1218 | 1157 | 0.93 | |||
18 | A" | 1079 | 1025 | 2.15 | |||
19 | A" | 834 | 792 | 0.13 | |||
20 | A" | 235 | 223 | 183.06 | |||
21 | A" | 123 | 116 | 21.48 |
A | B | C |
---|---|---|
0.95121 | 0.07694 | 0.07319 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.018 | -0.512 | 0.000 |
C2 | 0.000 | 0.620 | 0.000 |
Cl3 | -1.747 | -0.104 | 0.000 |
O4 | 2.321 | 0.176 | 0.000 |
H5 | 0.898 | -1.140 | 0.894 |
H6 | 0.898 | -1.140 | -0.894 |
H7 | 0.082 | 1.233 | 0.898 |
H8 | 0.082 | 1.233 | -0.898 |
H9 | 3.054 | -0.474 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5226 | 2.7948 | 1.4737 | 1.0992 | 1.0992 | 2.1742 | 2.1742 | 2.0365 | C2 | 1.5226 | 1.8906 | 2.3635 | 2.1689 | 2.1689 | 1.0904 | 1.0904 | 3.2443 | Cl3 | 2.7948 | 1.8906 | 4.0776 | 2.9781 | 2.9781 | 2.4367 | 2.4367 | 4.8152 | O4 | 1.4737 | 2.3635 | 4.0776 | 2.1346 | 2.1346 | 2.6339 | 2.6339 | 0.9795 | H5 | 1.0992 | 2.1689 | 2.9781 | 2.1346 | 1.7882 | 2.5093 | 3.0836 | 2.4273 | H6 | 1.0992 | 2.1689 | 2.9781 | 2.1346 | 1.7882 | 3.0836 | 2.5093 | 2.4273 | H7 | 2.1742 | 1.0904 | 2.4367 | 2.6339 | 2.5093 | 3.0836 | 1.7964 | 3.5430 | H8 | 2.1742 | 1.0904 | 2.4367 | 2.6339 | 3.0836 | 2.5093 | 1.7964 | 3.5430 | H9 | 2.0365 | 3.2443 | 4.8152 | 0.9795 | 2.4273 | 2.4273 | 3.5430 | 3.5430 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 109.464 | C1 | C2 | H7 | 111.555 | |
C1 | C2 | H8 | 111.555 | C1 | O4 | H9 | 110.612 | |
C2 | C1 | O4 | 104.139 | C2 | C1 | H5 | 110.600 | |
C2 | C1 | H6 | 110.600 | Cl3 | C2 | H7 | 106.548 | |
Cl3 | C2 | H8 | 106.548 | O4 | C1 | H5 | 111.298 | |
O4 | C1 | H6 | 111.298 | H5 | C1 | H6 | 108.863 | |
H7 | C2 | H8 | 110.912 |