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 | -574.072157 |
Energy at 298.15K | -574.075721 |
HF Energy | -573.798633 |
Nuclear repulsion energy | 99.680709 |
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' | 3190 | 3052 | 9.09 | |||
2 | A' | 3072 | 2939 | 18.34 | |||
3 | A' | 1573 | 1505 | 10.16 | |||
4 | A' | 1495 | 1431 | 3.73 | |||
5 | A' | 1170 | 1120 | 1.34 | |||
6 | A' | 938 | 898 | 20.70 | |||
7 | A' | 606 | 580 | 1.22 | |||
8 | A' | 331 | 317 | 4.61 | |||
9 | A" | 3172 | 3035 | 33.53 | |||
10 | A" | 1535 | 1468 | 8.02 | |||
11 | A" | 1161 | 1111 | 0.59 | |||
12 | A" | 240 | 229 | 4.13 |
A | B | C |
---|---|---|
1.26899 | 0.18281 | 0.16491 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.884 | 0.000 |
Cl2 | -0.840 | -0.777 | 0.000 |
C3 | 1.472 | 0.686 | 0.000 |
H4 | 1.844 | 1.716 | 0.000 |
H5 | 1.801 | 0.156 | 0.901 |
H6 | 1.801 | 0.156 | -0.901 |
O1 | Cl2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
O1 | 1.8616 | 1.4854 | 2.0232 | 2.1414 | 2.1414 | Cl2 | 1.8616 | 2.7361 | 3.6633 | 2.9421 | 2.9421 | C3 | 1.4854 | 2.7361 | 1.0950 | 1.0958 | 1.0958 | H4 | 2.0232 | 3.6633 | 1.0950 | 1.8019 | 1.8019 | H5 | 2.1414 | 2.9421 | 1.0958 | 1.8019 | 1.8019 | H6 | 2.1414 | 2.9421 | 1.0958 | 1.8019 | 1.8019 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 102.208 | O1 | C3 | H5 | 111.218 | |
O1 | C3 | H6 | 111.218 | Cl2 | O1 | C3 | 109.150 | |
H4 | C3 | H5 | 110.666 | H4 | C3 | H6 | 110.666 | |
H5 | C3 | H6 | 110.605 |