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 | -574.443295 |
Energy at 298.15K | -574.447041 |
HF Energy | -573.923896 |
Nuclear repulsion energy | 105.584987 |
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' | 3169 | 3027 | 12.64 | |||
2 | A' | 3059 | 2922 | 32.68 | |||
3 | A' | 1537 | 1468 | 14.07 | |||
4 | A' | 1499 | 1431 | 3.26 | |||
5 | A' | 1230 | 1174 | 11.41 | |||
6 | A' | 1088 | 1039 | 46.59 | |||
7 | A' | 682 | 652 | 2.49 | |||
8 | A' | 380 | 363 | 2.27 | |||
9 | A" | 3136 | 2995 | 38.53 | |||
10 | A" | 1496 | 1429 | 5.97 | |||
11 | A" | 1206 | 1152 | 1.83 | |||
12 | A" | 274 | 262 | 3.64 |
A | B | C |
---|---|---|
1.40162 | 0.20727 | 0.18705 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.812 | 0.000 |
Cl2 | -0.807 | -0.701 | 0.000 |
C3 | 1.405 | 0.610 | 0.000 |
H4 | 1.823 | 1.620 | 0.000 |
H5 | 1.733 | 0.072 | 0.896 |
H6 | 1.733 | 0.072 | -0.896 |
O1 | Cl2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
O1 | 1.7153 | 1.4197 | 1.9945 | 2.0869 | 2.0869 | Cl2 | 1.7153 | 2.5721 | 3.5085 | 2.8026 | 2.8026 | C3 | 1.4197 | 2.5721 | 1.0930 | 1.0955 | 1.0955 | H4 | 1.9945 | 3.5085 | 1.0930 | 1.7910 | 1.7910 | H5 | 2.0869 | 2.8026 | 1.0955 | 1.7910 | 1.7917 | H6 | 2.0869 | 2.8026 | 1.0955 | 1.7910 | 1.7917 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 104.321 | O1 | C3 | H5 | 111.486 | |
O1 | C3 | H6 | 111.486 | Cl2 | O1 | C3 | 109.898 | |
H4 | C3 | H5 | 109.850 | H4 | C3 | H6 | 109.850 | |
H5 | C3 | H6 | 109.724 |