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 | -574.346701 |
Energy at 298.15K | -574.350402 |
HF Energy | -573.869490 |
Nuclear repulsion energy | 105.033965 |
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' | 3175 | 3023 | 11.95 | |||
2 | A' | 3066 | 2920 | 30.33 | |||
3 | A' | 1555 | 1480 | 9.51 | |||
4 | A' | 1497 | 1426 | 6.17 | |||
5 | A' | 1218 | 1160 | 7.45 | |||
6 | A' | 1056 | 1006 | 47.02 | |||
7 | A' | 686 | 654 | 2.93 | |||
8 | A' | 375 | 357 | 2.98 | |||
9 | A" | 3147 | 2997 | 34.59 | |||
10 | A" | 1518 | 1446 | 5.87 | |||
11 | A" | 1193 | 1136 | 1.24 | |||
12 | A" | 259 | 247 | 3.24 |
A | B | C |
---|---|---|
1.37983 | 0.20530 | 0.18510 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.817 | 0.000 |
Cl2 | -0.813 | -0.702 | 0.000 |
C3 | 1.419 | 0.606 | 0.000 |
H4 | 1.832 | 1.620 | 0.000 |
H5 | 1.741 | 0.068 | 0.899 |
H6 | 1.741 | 0.068 | -0.899 |
O1 | Cl2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
O1 | 1.7225 | 1.4341 | 2.0001 | 2.0979 | 2.0979 | Cl2 | 1.7225 | 2.5868 | 3.5193 | 2.8152 | 2.8152 | C3 | 1.4341 | 2.5868 | 1.0945 | 1.0965 | 1.0965 | H4 | 2.0001 | 3.5193 | 1.0945 | 1.7958 | 1.7958 | H5 | 2.0979 | 2.8152 | 1.0965 | 1.7958 | 1.7978 | H6 | 2.0979 | 2.8152 | 1.0965 | 1.7958 | 1.7978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 103.745 | O1 | C3 | H5 | 111.301 | |
O1 | C3 | H6 | 111.301 | Cl2 | O1 | C3 | 109.726 | |
H4 | C3 | H5 | 110.099 | H4 | C3 | H6 | 110.099 | |
H5 | C3 | H6 | 110.134 |