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 | -276.665748 |
Energy at 298.15K | -276.668295 |
HF Energy | -275.849632 |
Nuclear repulsion energy | 117.908222 |
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 | 3249 | 3085 | 8.11 | |||
2 | A1 | 1786 | 1696 | 282.37 | |||
3 | A1 | 1425 | 1353 | 3.17 | |||
4 | A1 | 950 | 902 | 66.06 | |||
5 | A1 | 559 | 531 | 4.87 | |||
6 | A2 | 732 | 695 | 0.00 | |||
7 | B1 | 815 | 773 | 74.95 | |||
8 | B1 | 648 | 615 | 0.67 | |||
9 | B2 | 3363 | 3193 | 1.35 | |||
10 | B2 | 1351 | 1283 | 227.23 | |||
11 | B2 | 973 | 924 | 16.03 | |||
12 | B2 | 442 | 419 | 0.97 |
A | B | C |
---|---|---|
0.36709 | 0.34922 | 0.17897 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.375 |
C2 | 0.000 | 0.000 | 0.049 |
H3 | 0.000 | 0.934 | 1.896 |
H4 | 0.000 | -0.934 | 1.896 |
F5 | 0.000 | 1.082 | -0.685 |
F6 | 0.000 | -1.082 | -0.685 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3255 | 1.0695 | 1.0695 | 2.3266 | 2.3266 | C2 | 1.3255 | 2.0697 | 2.0697 | 1.3074 | 1.3074 | H3 | 1.0695 | 2.0697 | 1.8673 | 2.5857 | 3.2750 | H4 | 1.0695 | 2.0697 | 1.8673 | 3.2750 | 2.5857 | F5 | 2.3266 | 1.3074 | 2.5857 | 3.2750 | 2.1632 | F6 | 2.3266 | 1.3074 | 3.2750 | 2.5857 | 2.1632 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.177 | C1 | C2 | F6 | 124.177 | |
C2 | C1 | H3 | 119.192 | C2 | C1 | H4 | 119.192 | |
H3 | C1 | H4 | 121.616 | F5 | C2 | F6 | 111.647 |