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 | -1194.577893 |
Energy at 298.15K | -1194.578390 |
HF Energy | -1193.586530 |
Nuclear repulsion energy | 349.771792 |
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 | 1752 | 1698 | 13.79 | |||
2 | A1 | 1168 | 1132 | 314.49 | |||
3 | A1 | 572 | 554 | 0.02 | |||
4 | A1 | 329 | 319 | 2.25 | |||
5 | A1 | 164 | 159 | 0.96 | |||
6 | A2 | 507 | 492 | 0.00 | |||
7 | A2 | 148 | 143 | 0.00 | |||
8 | B1 | 332 | 322 | 0.34 | |||
9 | B2 | 1186 | 1149 | 13.05 | |||
10 | B2 | 967 | 937 | 162.34 | |||
11 | B2 | 431 | 417 | 0.70 | |||
12 | B2 | 412 | 400 | 0.50 |
A | B | C |
---|---|---|
0.10151 | 0.06179 | 0.03841 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.674 | 0.409 |
C2 | 0.000 | -0.674 | 0.409 |
F3 | 0.000 | 1.340 | 1.579 |
F4 | 0.000 | -1.340 | 1.579 |
Cl5 | 0.000 | 1.664 | -0.981 |
Cl6 | 0.000 | -1.664 | -0.981 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3488 | 1.3462 | 2.3297 | 1.7064 | 2.7204 | C2 | 1.3488 | 2.3297 | 1.3462 | 2.7204 | 1.7064 | F3 | 1.3462 | 2.3297 | 2.6805 | 2.5805 | 3.9471 | F4 | 2.3297 | 1.3462 | 2.6805 | 3.9471 | 2.5805 | Cl5 | 1.7064 | 2.7204 | 2.5805 | 3.9471 | 3.3280 | Cl6 | 2.7204 | 1.7064 | 3.9471 | 2.5805 | 3.3280 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.645 | C1 | C2 | Cl6 | 125.446 | |
C2 | C1 | F3 | 119.645 | C2 | C1 | Cl5 | 125.446 | |
F3 | C1 | Cl5 | 114.909 | F4 | C2 | Cl6 | 114.909 |