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 | -574.354098 |
Energy at 298.15K | -574.357826 |
HF Energy | -573.870197 |
Nuclear repulsion energy | 105.497586 |
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' | 3211 | 3013 | 10.07 | |||
2 | A' | 3102 | 2910 | 26.32 | |||
3 | A' | 1568 | 1471 | 9.56 | |||
4 | A' | 1514 | 1421 | 4.49 | |||
5 | A' | 1235 | 1159 | 9.14 | |||
6 | A' | 1084 | 1018 | 46.25 | |||
7 | A' | 706 | 662 | 2.89 | |||
8 | A' | 382 | 358 | 3.02 | |||
9 | A" | 3185 | 2989 | 30.37 | |||
10 | A" | 1532 | 1437 | 6.82 | |||
11 | A" | 1207 | 1133 | 1.31 | |||
12 | A" | 261 | 245 | 3.23 |
A | B | C |
---|---|---|
1.39372 | 0.20707 | 0.18676 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.799 | 0.000 |
Cl2 | -0.810 | -0.691 | 0.000 |
C3 | 1.410 | 0.601 | 0.000 |
H4 | 1.820 | 1.614 | 0.000 |
H5 | 1.741 | 0.066 | 0.896 |
H6 | 1.741 | 0.066 | -0.896 |
O1 | Cl2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
O1 | 1.6954 | 1.4242 | 1.9936 | 2.0908 | 2.0908 | Cl2 | 1.6954 | 2.5687 | 3.4961 | 2.8077 | 2.8077 | C3 | 1.4242 | 2.5687 | 1.0918 | 1.0950 | 1.0950 | H4 | 1.9936 | 3.4961 | 1.0918 | 1.7899 | 1.7899 | H5 | 2.0908 | 2.8077 | 1.0950 | 1.7899 | 1.7927 | H6 | 2.0908 | 2.8077 | 1.0950 | 1.7899 | 1.7927 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 104.035 | O1 | C3 | H5 | 111.519 | |
O1 | C3 | H6 | 111.519 | Cl2 | O1 | C3 | 110.556 | |
H4 | C3 | H5 | 109.869 | H4 | C3 | H6 | 109.869 | |
H5 | C3 | H6 | 109.884 |