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 | -276.324328 |
Energy at 298.15K | -276.326693 |
HF Energy | -275.719310 |
Nuclear repulsion energy | 113.241319 |
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 | 3320 | 3128 | 8.34 | |||
2 | A1 | 1804 | 1700 | 40.06 | |||
3 | A1 | 1312 | 1236 | 28.99 | |||
4 | A1 | 1048 | 987 | 60.48 | |||
5 | A1 | 227 | 214 | 2.36 | |||
6 | A2 | 833 | 785 | 0.00 | |||
7 | A2 | 497 | 469 | 0.00 | |||
8 | B1 | 803 | 757 | 33.35 | |||
9 | B2 | 3296 | 3105 | 1.51 | |||
10 | B2 | 1441 | 1358 | 28.11 | |||
11 | B2 | 1169 | 1101 | 93.92 | |||
12 | B2 | 772 | 727 | 28.32 |
A | B | C |
---|---|---|
0.69526 | 0.19585 | 0.15280 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.666 | 0.581 |
C2 | 0.000 | -0.666 | 0.581 |
F3 | 0.000 | 1.387 | -0.553 |
F4 | 0.000 | -1.387 | -0.553 |
H5 | 0.000 | 1.250 | 1.493 |
H6 | 0.000 | -1.250 | 1.493 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3312 | 1.3446 | 2.3456 | 1.0833 | 2.1219 | C2 | 1.3312 | 2.3456 | 1.3446 | 2.1219 | 1.0833 | F3 | 1.3446 | 2.3456 | 2.7750 | 2.0509 | 3.3385 | F4 | 2.3456 | 1.3446 | 2.7750 | 3.3385 | 2.0509 | H5 | 1.0833 | 2.1219 | 2.0509 | 3.3385 | 2.5007 | H6 | 2.1219 | 1.0833 | 3.3385 | 2.0509 | 2.5007 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.473 | C1 | C2 | H6 | 122.669 | |
C2 | C1 | F3 | 122.473 | C2 | C1 | H5 | 122.669 | |
F3 | C1 | H5 | 114.857 | F4 | C2 | H6 | 114.857 |