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 | -1188.168073 |
Energy at 298.15K | -1188.168536 |
HF Energy | -1187.637415 |
Nuclear repulsion energy | 342.063954 |
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 | 1806 | 1725 | 112.23 | |||
2 | A1 | 1025 | 978 | 109.35 | |||
3 | A1 | 589 | 563 | 5.36 | |||
4 | A1 | 397 | 379 | 0.53 | |||
5 | A1 | 231 | 220 | 0.00 | |||
6 | A2 | 158 | 151 | 0.00 | |||
7 | B1 | 647 | 617 | 23.58 | |||
8 | B1 | 316 | 301 | 0.00 | |||
9 | B2 | 1368 | 1306 | 75.36 | |||
10 | B2 | 919 | 878 | 89.79 | |||
11 | B2 | 455 | 434 | 1.72 | |||
12 | B2 | 177 | 169 | 3.93 |
A | B | C |
---|---|---|
0.07812 | 0.07059 | 0.03708 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.107 |
C2 | 0.000 | 0.000 | -0.220 |
F3 | 0.000 | 1.122 | 1.864 |
F4 | 0.000 | -1.122 | 1.864 |
Cl5 | 0.000 | 1.550 | -1.144 |
Cl6 | 0.000 | -1.550 | -1.144 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3262 | 1.3537 | 1.3537 | 2.7322 | 2.7322 | C2 | 1.3262 | 2.3668 | 2.3668 | 1.8043 | 1.8043 | F3 | 1.3537 | 2.3668 | 2.2432 | 3.0383 | 4.0230 | F4 | 1.3537 | 2.3668 | 2.2432 | 4.0230 | 3.0383 | Cl5 | 2.7322 | 1.8043 | 3.0383 | 4.0230 | 3.0997 | Cl6 | 2.7322 | 1.8043 | 4.0230 | 3.0383 | 3.0997 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.799 | C1 | C2 | Cl6 | 120.799 | |
C2 | C1 | F3 | 124.049 | C2 | C1 | F4 | 124.049 | |
F3 | C1 | F4 | 111.902 | Cl5 | C2 | Cl6 | 118.401 |