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 | -1188.169923 |
Energy at 298.15K | -1188.170418 |
HF Energy | -1187.638330 |
Nuclear repulsion energy | 342.738996 |
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 | 1850 | 1850 | 99.44 | |||
2 | A1 | 1039 | 1039 | 111.14 | |||
3 | A1 | 593 | 593 | 5.72 | |||
4 | A1 | 401 | 401 | 0.87 | |||
5 | A1 | 233 | 233 | 0.00 | |||
6 | A2 | 159 | 159 | 0.00 | |||
7 | B1 | 654 | 654 | 24.85 | |||
8 | B1 | 323 | 323 | 0.15 | |||
9 | B2 | 1395 | 1395 | 68.03 | |||
10 | B2 | 929 | 929 | 84.67 | |||
11 | B2 | 457 | 457 | 1.57 | |||
12 | B2 | 178 | 178 | 4.18 |
A | B | C |
---|---|---|
0.07853 | 0.07075 | 0.03722 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.106 |
C2 | 0.000 | 0.000 | -0.215 |
F3 | 0.000 | 1.118 | 1.862 |
F4 | 0.000 | -1.118 | 1.862 |
Cl5 | 0.000 | 1.546 | -1.143 |
Cl6 | 0.000 | -1.546 | -1.143 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3209 | 1.3497 | 1.3497 | 2.7287 | 2.7287 | C2 | 1.3209 | 2.3588 | 2.3588 | 1.8030 | 1.8030 | F3 | 1.3497 | 2.3588 | 2.2359 | 3.0350 | 4.0156 | F4 | 1.3497 | 2.3588 | 2.2359 | 4.0156 | 3.0350 | Cl5 | 2.7287 | 1.8030 | 3.0350 | 4.0156 | 3.0922 | Cl6 | 2.7287 | 1.8030 | 4.0156 | 3.0350 | 3.0922 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.961 | C1 | C2 | Cl6 | 120.961 | |
C2 | C1 | F3 | 124.075 | C2 | C1 | F4 | 124.075 | |
F3 | C1 | F4 | 111.849 | Cl5 | C2 | Cl6 | 118.078 |