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 | -1193.895930 |
Energy at 298.15K | -1193.896244 |
HF Energy | -1193.351481 |
Nuclear repulsion energy | 338.167277 |
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 | 1768 | 1703 | 4.50 | |||
2 | A1 | 1108 | 1067 | 195.99 | |||
3 | A1 | 503 | 485 | 0.85 | |||
4 | A1 | 310 | 298 | 3.19 | |||
5 | A1 | 161 | 155 | 1.90 | |||
6 | A2 | 534 | 514 | 0.00 | |||
7 | A2 | 142 | 137 | 0.00 | |||
8 | B1 | 322 | 311 | 4.18 | |||
9 | B2 | 1168 | 1126 | 2.12 | |||
10 | B2 | 890 | 858 | 123.84 | |||
11 | B2 | 410 | 395 | 0.02 | |||
12 | B2 | 379 | 365 | 2.61 |
A | B | C |
---|---|---|
0.09483 | 0.05767 | 0.03586 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.670 | 0.426 |
C2 | 0.000 | -0.670 | 0.426 |
F3 | 0.000 | 1.362 | 1.633 |
F4 | 0.000 | -1.362 | 1.633 |
Cl5 | 0.000 | 1.737 | -1.015 |
Cl6 | 0.000 | -1.737 | -1.015 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3405 | 1.3915 | 2.3640 | 1.7928 | 2.8056 | C2 | 1.3405 | 2.3640 | 1.3915 | 2.8056 | 1.7928 | F3 | 1.3915 | 2.3640 | 2.7244 | 2.6747 | 4.0765 | F4 | 2.3640 | 1.3915 | 2.7244 | 4.0765 | 2.6747 | Cl5 | 1.7928 | 2.8056 | 2.6747 | 4.0765 | 3.4739 | Cl6 | 2.8056 | 1.7928 | 4.0765 | 2.6747 | 3.4739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.818 | C1 | C2 | Cl6 | 126.510 | |
C2 | C1 | F3 | 119.818 | C2 | C1 | Cl5 | 126.510 | |
F3 | C1 | Cl5 | 113.672 | F4 | C2 | Cl6 | 113.672 |