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 | -276.664507 |
Energy at 298.15K | -276.666942 |
Nuclear repulsion energy | 113.888857 |
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 | 3278 | 3132 | 6.95 | |||
2 | A1 | 1804 | 1724 | 50.33 | |||
3 | A1 | 1307 | 1249 | 33.69 | |||
4 | A1 | 1041 | 995 | 60.15 | |||
5 | A1 | 238 | 227 | 2.33 | |||
6 | A2 | 878 | 839 | 0.00 | |||
7 | A2 | 518 | 495 | 0.00 | |||
8 | B1 | 799 | 764 | 39.53 | |||
9 | B2 | 3253 | 3108 | 3.50 | |||
10 | B2 | 1429 | 1365 | 36.74 | |||
11 | B2 | 1175 | 1123 | 110.36 | |||
12 | B2 | 786 | 751 | 29.94 |
A | B | C |
---|---|---|
0.71663 | 0.19539 | 0.15353 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.662 | 0.574 |
C2 | 0.000 | -0.662 | 0.574 |
F3 | 0.000 | 1.383 | -0.548 |
F4 | 0.000 | -1.383 | -0.548 |
H5 | 0.000 | 1.238 | 1.485 |
H6 | 0.000 | -1.238 | 1.485 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3244 | 1.3339 | 2.3328 | 1.0777 | 2.1074 | C2 | 1.3244 | 2.3328 | 1.3339 | 2.1074 | 1.0777 | F3 | 1.3339 | 2.3328 | 2.7657 | 2.0384 | 3.3173 | F4 | 2.3328 | 1.3339 | 2.7657 | 3.3173 | 2.0384 | H5 | 1.0777 | 2.1074 | 2.0384 | 3.3173 | 2.4764 | H6 | 2.1074 | 1.0777 | 3.3173 | 2.0384 | 2.4764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.702 | C1 | C2 | H6 | 122.311 | |
C2 | C1 | F3 | 122.702 | C2 | C1 | H5 | 122.311 | |
F3 | C1 | H5 | 114.987 | F4 | C2 | H6 | 114.987 |