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 | -1195.812049 |
Energy at 298.15K | |
HF Energy | -1195.486714 |
Nuclear repulsion energy | 350.797401 |
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 | 1792 | 1724 | 151.00 | |||
2 | A1 | 1025 | 986 | 176.72 | |||
3 | A1 | 618 | 595 | 2.89 | |||
4 | A1 | 431 | 415 | 0.85 | |||
5 | A1 | 257 | 247 | 0.19 | |||
6 | A2 | 155 | 149 | 0.00 | |||
7 | B1 | 584 | 562 | 5.58 | |||
8 | B1 | 322 | 310 | 0.02 | |||
9 | B2 | 1305 | 1256 | 141.11 | |||
10 | B2 | 980 | 943 | 129.66 | |||
11 | B2 | 456 | 439 | 0.38 | |||
12 | B2 | 184 | 177 | 2.29 |
A | B | C |
---|---|---|
0.08467 | 0.07216 | 0.03896 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.100 |
C2 | 0.000 | 0.000 | -0.237 |
F3 | 0.000 | 1.095 | 1.845 |
F4 | 0.000 | -1.095 | 1.845 |
Cl5 | 0.000 | 1.482 | -1.129 |
Cl6 | 0.000 | -1.482 | -1.129 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3373 | 1.3240 | 1.3240 | 2.6766 | 2.6766 | C2 | 1.3373 | 2.3521 | 2.3521 | 1.7294 | 1.7294 | F3 | 1.3240 | 2.3521 | 2.1897 | 2.9987 | 3.9346 | F4 | 1.3240 | 2.3521 | 2.1897 | 3.9346 | 2.9987 | Cl5 | 2.6766 | 1.7294 | 2.9987 | 3.9346 | 2.9634 | Cl6 | 2.6766 | 1.7294 | 3.9346 | 2.9987 | 2.9634 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.043 | C1 | C2 | Cl6 | 121.043 | |
C2 | C1 | F3 | 124.215 | C2 | C1 | F4 | 124.215 | |
F3 | C1 | F4 | 111.570 | Cl5 | C2 | Cl6 | 117.914 |