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 | -574.492234 |
Energy at 298.15K | -574.495982 |
HF Energy | -573.889245 |
Nuclear repulsion energy | 106.584004 |
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' | 3222 | 3029 | 5.41 | |||
2 | A' | 3101 | 2915 | 23.43 | |||
3 | A' | 1548 | 1455 | 8.76 | |||
4 | A' | 1488 | 1399 | 4.17 | |||
5 | A' | 1221 | 1148 | 7.53 | |||
6 | A' | 1067 | 1003 | 44.77 | |||
7 | A' | 716 | 673 | 3.93 | |||
8 | A' | 382 | 359 | 2.77 | |||
9 | A" | 3198 | 3006 | 19.70 | |||
10 | A" | 1511 | 1420 | 7.35 | |||
11 | A" | 1199 | 1127 | 0.75 | |||
12 | A" | 269 | 252 | 2.25 |
A | B | C |
---|---|---|
1.39669 | 0.21271 | 0.19132 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.806 | 0.000 |
Cl2 | -0.805 | -0.681 | 0.000 |
C3 | 1.403 | 0.578 | 0.000 |
H4 | 1.833 | 1.578 | 0.000 |
H5 | 1.720 | 0.038 | 0.892 |
H6 | 1.720 | 0.038 | -0.892 |
O1 | Cl2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
O1 | 1.6906 | 1.4212 | 1.9887 | 2.0844 | 2.0844 | Cl2 | 1.6906 | 2.5415 | 3.4727 | 2.7729 | 2.7729 | C3 | 1.4212 | 2.5415 | 1.0885 | 1.0901 | 1.0901 | H4 | 1.9887 | 3.4727 | 1.0885 | 1.7835 | 1.7835 | H5 | 2.0844 | 2.7729 | 1.0901 | 1.7835 | 1.7840 | H6 | 2.0844 | 2.7729 | 1.0901 | 1.7835 | 1.7840 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 104.039 | O1 | C3 | H5 | 111.521 | |
O1 | C3 | H6 | 111.521 | Cl2 | O1 | C3 | 109.215 | |
H4 | C3 | H5 | 109.897 | H4 | C3 | H6 | 109.897 | |
H5 | C3 | H6 | 109.827 |