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 | -1194.775283 |
Energy at 298.15K | -1194.775977 |
HF Energy | -1193.635071 |
Nuclear repulsion energy | 353.750343 |
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 | 1854 | 1854 | 167.25 | |||
2 | A1 | 1080 | 1080 | 193.40 | |||
3 | A1 | 650 | 650 | 3.11 | |||
4 | A1 | 451 | 451 | 0.85 | |||
5 | A1 | 272 | 272 | 0.32 | |||
6 | A2 | 161 | 161 | 0.00 | |||
7 | B1 | 627 | 627 | 12.63 | |||
8 | B1 | 340 | 340 | 0.02 | |||
9 | B2 | 1408 | 1408 | 149.18 | |||
10 | B2 | 1037 | 1037 | 119.56 | |||
11 | B2 | 474 | 474 | 0.50 | |||
12 | B2 | 193 | 193 | 2.78 |
A | B | C |
---|---|---|
0.08599 | 0.07338 | 0.03959 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.096 |
C2 | 0.000 | 0.000 | -0.234 |
F3 | 0.000 | 1.082 | 1.828 |
F4 | 0.000 | -1.082 | 1.828 |
Cl5 | 0.000 | 1.472 | -1.120 |
Cl6 | 0.000 | -1.472 | -1.120 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3295 | 1.3065 | 1.3065 | 2.6600 | 2.6600 | C2 | 1.3295 | 2.3286 | 2.3286 | 1.7182 | 1.7182 | F3 | 1.3065 | 2.3286 | 2.1639 | 2.9737 | 3.9005 | F4 | 1.3065 | 2.3286 | 2.1639 | 3.9005 | 2.9737 | Cl5 | 2.6600 | 1.7182 | 2.9737 | 3.9005 | 2.9441 | Cl6 | 2.6600 | 1.7182 | 3.9005 | 2.9737 | 2.9441 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.044 | C1 | C2 | Cl6 | 121.044 | |
C2 | C1 | F3 | 124.096 | C2 | C1 | F4 | 124.096 | |
F3 | C1 | F4 | 111.809 | Cl5 | C2 | Cl6 | 117.913 |