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 | -1195.048170 |
Energy at 298.15K | -1195.048825 |
HF Energy | -1193.702255 |
Nuclear repulsion energy | 355.523538 |
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 | 1815 | 1727 | 154.70 | |||
2 | A1 | 1060 | 1008 | 163.28 | |||
3 | A1 | 641 | 610 | 2.66 | |||
4 | A1 | 446 | 424 | 1.28 | |||
5 | A1 | 262 | 249 | 0.20 | |||
6 | A2 | 159 | 151 | 0.00 | |||
7 | B1 | 623 | 593 | 5.09 | |||
8 | B1 | 331 | 315 | 0.00 | |||
9 | B2 | 1356 | 1291 | 147.12 | |||
10 | B2 | 1028 | 978 | 111.07 | |||
11 | B2 | 469 | 446 | 0.11 | |||
12 | B2 | 187 | 178 | 2.12 |
A | B | C |
---|---|---|
0.08669 | 0.07438 | 0.04003 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.085 |
C2 | 0.000 | 0.000 | -0.241 |
F3 | 0.000 | 1.083 | 1.817 |
F4 | 0.000 | -1.083 | 1.817 |
Cl5 | 0.000 | 1.464 | -1.111 |
Cl6 | 0.000 | -1.464 | -1.111 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3265 | 1.3072 | 1.3072 | 2.6396 | 2.6396 | C2 | 1.3265 | 2.3259 | 2.3259 | 1.7029 | 1.7029 | F3 | 1.3072 | 2.3259 | 2.1662 | 2.9530 | 3.8810 | F4 | 1.3072 | 2.3259 | 2.1662 | 3.8810 | 2.9530 | Cl5 | 2.6396 | 1.7029 | 2.9530 | 3.8810 | 2.9279 | Cl6 | 2.6396 | 1.7029 | 3.8810 | 2.9530 | 2.9279 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.722 | C1 | C2 | Cl6 | 120.722 | |
C2 | C1 | F3 | 124.045 | C2 | C1 | F4 | 124.045 | |
F3 | C1 | F4 | 111.910 | Cl5 | C2 | Cl6 | 118.555 |