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 | -574.341948 |
Energy at 298.15K | -574.345666 |
HF Energy | -573.869939 |
Nuclear repulsion energy | 105.317849 |
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' | 3187 | 3017 | 11.07 | |||
2 | A' | 3077 | 2913 | 27.62 | |||
3 | A' | 1558 | 1475 | 9.34 | |||
4 | A' | 1505 | 1424 | 4.86 | |||
5 | A' | 1226 | 1161 | 7.38 | |||
6 | A' | 1077 | 1019 | 47.38 | |||
7 | A' | 705 | 667 | 3.04 | |||
8 | A' | 379 | 359 | 2.91 | |||
9 | A" | 3161 | 2992 | 31.92 | |||
10 | A" | 1524 | 1442 | 6.33 | |||
11 | A" | 1199 | 1135 | 1.30 | |||
12 | A" | 258 | 244 | 3.25 |
A | B | C |
---|---|---|
1.38976 | 0.20631 | 0.18609 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.813 | 0.000 |
Cl2 | -0.812 | -0.699 | 0.000 |
C3 | 1.415 | 0.605 | 0.000 |
H4 | 1.830 | 1.617 | 0.000 |
H5 | 1.739 | 0.067 | 0.898 |
H6 | 1.739 | 0.067 | -0.898 |
O1 | Cl2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
O1 | 1.7159 | 1.4306 | 1.9986 | 2.0945 | 2.0945 | Cl2 | 1.7159 | 2.5806 | 3.5130 | 2.8104 | 2.8104 | C3 | 1.4306 | 2.5806 | 1.0939 | 1.0959 | 1.0959 | H4 | 1.9986 | 3.5130 | 1.0939 | 1.7942 | 1.7942 | H5 | 2.0945 | 2.8104 | 1.0959 | 1.7942 | 1.7966 | H6 | 2.0945 | 2.8104 | 1.0959 | 1.7942 | 1.7966 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 103.886 | O1 | C3 | H5 | 111.307 | |
O1 | C3 | H6 | 111.307 | Cl2 | O1 | C3 | 109.869 | |
H4 | C3 | H5 | 110.039 | H4 | C3 | H6 | 110.039 | |
H5 | C3 | H6 | 110.107 |