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 | -276.324828 |
Energy at 298.15K | -276.327203 |
HF Energy | -275.719342 |
Nuclear repulsion energy | 113.306408 |
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 | 3295 | 3119 | 9.58 | |||
2 | A1 | 1831 | 1733 | 37.50 | |||
3 | A1 | 1312 | 1242 | 29.69 | |||
4 | A1 | 1056 | 1000 | 63.91 | |||
5 | A1 | 232 | 219 | 2.62 | |||
6 | A2 | 843 | 798 | 0.00 | |||
7 | A2 | 493 | 467 | 0.00 | |||
8 | B1 | 802 | 759 | 30.61 | |||
9 | B2 | 3270 | 3095 | 0.60 | |||
10 | B2 | 1446 | 1368 | 31.06 | |||
11 | B2 | 1177 | 1114 | 86.29 | |||
12 | B2 | 774 | 733 | 30.00 |
A | B | C |
---|---|---|
0.69415 | 0.19656 | 0.15318 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.665 | 0.581 |
C2 | 0.000 | -0.665 | 0.581 |
F3 | 0.000 | 1.386 | -0.554 |
F4 | 0.000 | -1.386 | -0.554 |
H5 | 0.000 | 1.255 | 1.493 |
H6 | 0.000 | -1.255 | 1.493 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3303 | 1.3444 | 2.3439 | 1.0855 | 2.1251 | C2 | 1.3303 | 2.3439 | 1.3444 | 2.1251 | 1.0855 | F3 | 1.3444 | 2.3439 | 2.7714 | 2.0507 | 3.3405 | F4 | 2.3439 | 1.3444 | 2.7714 | 3.3405 | 2.0507 | H5 | 1.0855 | 2.1251 | 2.0507 | 3.3405 | 2.5092 | H6 | 2.1251 | 1.0855 | 3.3405 | 2.0507 | 2.5092 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.409 | C1 | C2 | H6 | 122.894 | |
C2 | C1 | F3 | 122.409 | C2 | C1 | H5 | 122.894 | |
F3 | C1 | H5 | 114.697 | F4 | C2 | H6 | 114.697 |