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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -996.454825 |
Energy at 298.15K | -996.456893 |
Nuclear repulsion energy | 188.494781 |
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 | 3208 | 3076 | 2.23 | |||
2 | A1 | 1644 | 1577 | 69.49 | |||
3 | A1 | 1401 | 1343 | 0.09 | |||
4 | A1 | 610 | 585 | 12.56 | |||
5 | A1 | 302 | 290 | 0.02 | |||
6 | A2 | 697 | 668 | 0.00 | |||
7 | B1 | 878 | 842 | 45.63 | |||
8 | B1 | 456 | 437 | 5.25 | |||
9 | B2 | 3326 | 3189 | 0.38 | |||
10 | B2 | 1098 | 1053 | 91.58 | |||
11 | B2 | 808 | 775 | 77.31 | |||
12 | B2 | 376 | 361 | 0.52 |
A | B | C |
---|---|---|
0.24465 | 0.11132 | 0.07651 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.765 |
C2 | 0.000 | 0.000 | 0.419 |
H3 | 0.000 | 0.946 | 2.308 |
H4 | 0.000 | -0.946 | 2.308 |
Cl5 | 0.000 | 1.463 | -0.521 |
Cl6 | 0.000 | -1.463 | -0.521 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3456 | 1.0903 | 1.0903 | 2.7142 | 2.7142 | C2 | 1.3456 | 2.1117 | 2.1117 | 1.7391 | 1.7391 | H3 | 1.0903 | 2.1117 | 1.8915 | 2.8757 | 3.7152 | H4 | 1.0903 | 2.1117 | 1.8915 | 3.7152 | 2.8757 | Cl5 | 2.7142 | 1.7391 | 2.8757 | 3.7152 | 2.9254 | Cl6 | 2.7142 | 1.7391 | 3.7152 | 2.8757 | 2.9254 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 122.746 | C1 | C2 | Cl6 | 122.746 | |
C2 | C1 | H3 | 119.839 | C2 | C1 | H4 | 119.839 | |
H3 | C1 | H4 | 120.321 | Cl5 | C2 | Cl6 | 114.508 |
Electronic state