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 | -953.584522 |
Energy at 298.15K | -953.586910 |
HF Energy | -953.390008 |
Nuclear repulsion energy | 128.032692 |
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 | 3228 | 3007 | 1.69 | |||
2 | A1 | 1522 | 1418 | 0.01 | |||
3 | A1 | 638 | 595 | 15.10 | |||
4 | A1 | 260 | 242 | 0.93 | |||
5 | A2 | 1184 | 1103 | 0.00 | |||
6 | B1 | 3324 | 3097 | 0.20 | |||
7 | B1 | 882 | 822 | 2.12 | |||
8 | B2 | 1312 | 1222 | 43.69 | |||
9 | B2 | 697 | 649 | 100.57 |
A | B | C |
---|---|---|
0.95926 | 0.09998 | 0.09219 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.831 |
H2 | -0.909 | 0.000 | 1.417 |
H3 | 0.909 | 0.000 | 1.417 |
Cl4 | 0.000 | 1.545 | -0.230 |
Cl5 | 0.000 | -1.545 | -0.230 |
C1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0814 | 1.0814 | 1.8743 | 1.8743 | H2 | 1.0814 | 1.8174 | 2.4344 | 2.4344 | H3 | 1.0814 | 1.8174 | 2.4344 | 2.4344 | Cl4 | 1.8743 | 2.4344 | 2.4344 | 3.0901 | Cl5 | 1.8743 | 2.4344 | 2.4344 | 3.0901 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 114.353 | H2 | C1 | Cl4 | 107.870 | |
H2 | C1 | Cl5 | 107.870 | H3 | C1 | Cl4 | 107.870 | |
H3 | C1 | Cl5 | 107.870 | Cl4 | C1 | Cl5 | 111.043 |