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 | -276.647687 |
Energy at 298.15K | -276.650111 |
HF Energy | -275.832965 |
Nuclear repulsion energy | 113.751715 |
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 | 3293 | 3127 | 5.78 | |||
2 | A1 | 1779 | 1689 | 53.58 | |||
3 | A1 | 1300 | 1234 | 33.34 | |||
4 | A1 | 1034 | 982 | 57.87 | |||
5 | A1 | 234 | 222 | 2.18 | |||
6 | A2 | 864 | 821 | 0.00 | |||
7 | A2 | 522 | 495 | 0.00 | |||
8 | B1 | 793 | 753 | 41.25 | |||
9 | B2 | 3268 | 3103 | 5.00 | |||
10 | B2 | 1418 | 1346 | 33.74 | |||
11 | B2 | 1169 | 1110 | 110.54 | |||
12 | B2 | 782 | 743 | 29.13 |
A | B | C |
---|---|---|
0.71613 | 0.19461 | 0.15302 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.664 | 0.574 |
C2 | 0.000 | -0.664 | 0.574 |
F3 | 0.000 | 1.386 | -0.548 |
F4 | 0.000 | -1.386 | -0.548 |
H5 | 0.000 | 1.238 | 1.486 |
H6 | 0.000 | -1.238 | 1.486 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3272 | 1.3344 | 2.3367 | 1.0777 | 2.1086 | C2 | 1.3272 | 2.3367 | 1.3344 | 2.1086 | 1.0777 | F3 | 1.3344 | 2.3367 | 2.7724 | 2.0395 | 3.3198 | F4 | 2.3367 | 1.3344 | 2.7724 | 3.3198 | 2.0395 | H5 | 1.0777 | 2.1086 | 2.0395 | 3.3198 | 2.4750 | H6 | 2.1086 | 1.0777 | 3.3198 | 2.0395 | 2.4750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.786 | C1 | C2 | H6 | 122.176 | |
C2 | C1 | F3 | 122.786 | C2 | C1 | H5 | 122.176 | |
F3 | C1 | H5 | 115.038 | F4 | C2 | H6 | 115.038 |