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 | -274.608976 |
Energy at 298.15K | -274.611445 |
Nuclear repulsion energy | 111.810652 |
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 | 3341 | 3109 | 7.15 | |||
2 | A1 | 1854 | 1725 | 16.23 | |||
3 | A1 | 1379 | 1284 | 9.60 | |||
4 | A1 | 1040 | 967 | 50.37 | |||
5 | A1 | 235 | 219 | 3.34 | |||
6 | A2 | 991 | 922 | 0.00 | |||
7 | A2 | 525 | 488 | 0.00 | |||
8 | B1 | 864 | 804 | 28.06 | |||
9 | B2 | 3310 | 3080 | 0.01 | |||
10 | B2 | 1504 | 1399 | 13.16 | |||
11 | B2 | 1177 | 1095 | 69.65 | |||
12 | B2 | 773 | 719 | 24.23 |
A | B | C |
---|---|---|
0.69430 | 0.18671 | 0.14714 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.659 | 0.585 |
C2 | 0.000 | -0.659 | 0.585 |
F3 | 0.000 | 1.422 | -0.557 |
F4 | 0.000 | -1.422 | -0.557 |
H5 | 0.000 | 1.220 | 1.504 |
H6 | 0.000 | -1.220 | 1.504 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3182 | 1.3731 | 2.3738 | 1.0768 | 2.0921 | C2 | 1.3182 | 2.3738 | 1.3731 | 2.0921 | 1.0768 | F3 | 1.3731 | 2.3738 | 2.8445 | 2.0703 | 3.3510 | F4 | 2.3738 | 1.3731 | 2.8445 | 3.3510 | 2.0703 | H5 | 1.0768 | 2.0921 | 2.0703 | 3.3510 | 2.4409 | H6 | 2.0921 | 1.0768 | 3.3510 | 2.0703 | 2.4409 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.766 | C1 | C2 | H6 | 121.420 | |
C2 | C1 | F3 | 123.766 | C2 | C1 | H5 | 121.420 | |
F3 | C1 | H5 | 114.815 | F4 | C2 | H6 | 114.815 |