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 | -274.644869 |
Energy at 298.15K | -274.647284 |
Nuclear repulsion energy | 110.923569 |
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 | 3300 | 3128 | 8.60 | |||
2 | A1 | 1767 | 1675 | 18.41 | |||
3 | A1 | 1362 | 1291 | 7.92 | |||
4 | A1 | 1002 | 950 | 43.51 | |||
5 | A1 | 229 | 217 | 2.87 | |||
6 | A2 | 937 | 888 | 0.00 | |||
7 | A2 | 512 | 486 | 0.00 | |||
8 | B1 | 838 | 794 | 29.99 | |||
9 | B2 | 3270 | 3100 | 0.00 | |||
10 | B2 | 1482 | 1405 | 10.52 | |||
11 | B2 | 1147 | 1087 | 67.33 | |||
12 | B2 | 757 | 717 | 22.02 |
A | B | C |
---|---|---|
0.68940 | 0.18248 | 0.14429 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.665 | 0.586 |
C2 | 0.000 | -0.665 | 0.586 |
F3 | 0.000 | 1.440 | -0.559 |
F4 | 0.000 | -1.440 | -0.559 |
H5 | 0.000 | 1.220 | 1.513 |
H6 | 0.000 | -1.220 | 1.513 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3298 | 1.3824 | 2.3959 | 1.0801 | 2.1004 | C2 | 1.3298 | 2.3959 | 1.3824 | 2.1004 | 1.0801 | F3 | 1.3824 | 2.3959 | 2.8796 | 2.0829 | 3.3713 | F4 | 2.3959 | 1.3824 | 2.8796 | 3.3713 | 2.0829 | H5 | 1.0801 | 2.1004 | 2.0829 | 3.3713 | 2.4403 | H6 | 2.1004 | 1.0801 | 3.3713 | 2.0829 | 2.4403 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 124.093 | C1 | C2 | H6 | 120.934 | |
C2 | C1 | F3 | 124.093 | C2 | C1 | H5 | 120.934 | |
F3 | C1 | H5 | 114.972 | F4 | C2 | H6 | 114.972 |