Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -958.657249 |
Energy at 298.15K | -958.659770 |
HF Energy | -958.063473 |
Nuclear repulsion energy | 134.525885 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3157 | 3157 | 7.89 | |||
2 | A1 | 1493 | 1493 | 0.00 | |||
3 | A1 | 735 | 735 | 12.32 | |||
4 | A1 | 289 | 289 | 0.50 | |||
5 | A2 | 1198 | 1198 | 0.00 | |||
6 | B1 | 3231 | 3231 | 0.05 | |||
7 | B1 | 916 | 916 | 1.16 | |||
8 | B2 | 1317 | 1317 | 43.46 | |||
9 | B2 | 796 | 796 | 114.91 |
A | B | C |
---|---|---|
1.08119 | 0.11016 | 0.10192 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.765 |
H2 | -0.893 | 0.000 | 1.375 |
H3 | 0.893 | 0.000 | 1.375 |
Cl4 | 0.000 | 1.471 | -0.216 |
Cl5 | 0.000 | -1.471 | -0.216 |
C1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0814 | 1.0814 | 1.7686 | 1.7686 | H2 | 1.0814 | 1.7866 | 2.3438 | 2.3438 | H3 | 1.0814 | 1.7866 | 2.3438 | 2.3438 | Cl4 | 1.7686 | 2.3438 | 2.3438 | 2.9428 | Cl5 | 1.7686 | 2.3438 | 2.3438 | 2.9428 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 111.399 | H2 | C1 | Cl4 | 108.221 | |
H2 | C1 | Cl5 | 108.221 | H3 | C1 | Cl4 | 108.221 | |
H3 | C1 | Cl5 | 108.221 | Cl4 | C1 | Cl5 | 112.598 |