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 | -1194.405191 |
Energy at 298.15K | -1194.405818 |
HF Energy | -1193.514278 |
Nuclear repulsion energy | 352.876787 |
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 | 1822 | 1702 | 131.85 | |||
2 | A1 | 1065 | 995 | 161.39 | |||
3 | A1 | 634 | 592 | 2.71 | |||
4 | A1 | 444 | 415 | 1.03 | |||
5 | A1 | 270 | 252 | 0.11 | |||
6 | A2 | 159 | 148 | 0.00 | |||
7 | B1 | 588 | 549 | 10.00 | |||
8 | B1 | 334 | 312 | 0.01 | |||
9 | B2 | 1388 | 1297 | 131.18 | |||
10 | B2 | 1037 | 969 | 119.00 | |||
11 | B2 | 468 | 437 | 0.41 | |||
12 | B2 | 192 | 179 | 2.48 |
A | B | C |
---|---|---|
0.08553 | 0.07328 | 0.03946 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.093 |
C2 | 0.000 | 0.000 | -0.243 |
F3 | 0.000 | 1.097 | 1.831 |
F4 | 0.000 | -1.097 | 1.831 |
Cl5 | 0.000 | 1.471 | -1.119 |
Cl6 | 0.000 | -1.471 | -1.119 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3356 | 1.3219 | 1.3219 | 2.6569 | 2.6569 | C2 | 1.3356 | 2.3458 | 2.3458 | 1.7128 | 1.7128 | F3 | 1.3219 | 2.3458 | 2.1932 | 2.9742 | 3.9115 | F4 | 1.3219 | 2.3458 | 2.1932 | 3.9115 | 2.9742 | Cl5 | 2.6569 | 1.7128 | 2.9742 | 3.9115 | 2.9427 | Cl6 | 2.6569 | 1.7128 | 3.9115 | 2.9742 | 2.9427 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.791 | C1 | C2 | Cl6 | 120.791 | |
C2 | C1 | F3 | 123.946 | C2 | C1 | F4 | 123.946 | |
F3 | C1 | F4 | 112.107 | Cl5 | C2 | Cl6 | 118.418 |