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 | -276.360105 |
Energy at 298.15K | -276.362611 |
HF Energy | -275.741758 |
Nuclear repulsion energy | 117.155664 |
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 | 3309 | 3092 | 6.40 | |||
2 | A1 | 1822 | 1703 | 234.34 | |||
3 | A1 | 1455 | 1359 | 4.04 | |||
4 | A1 | 951 | 889 | 63.79 | |||
5 | A1 | 544 | 508 | 5.05 | |||
6 | A2 | 743 | 694 | 0.00 | |||
7 | B1 | 795 | 743 | 76.61 | |||
8 | B1 | 627 | 586 | 6.50 | |||
9 | B2 | 3427 | 3202 | 0.29 | |||
10 | B2 | 1375 | 1285 | 219.54 | |||
11 | B2 | 985 | 921 | 13.73 | |||
12 | B2 | 437 | 408 | 1.30 |
A | B | C |
---|---|---|
0.36012 | 0.34672 | 0.17665 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.388 |
C2 | 0.000 | 0.000 | 0.065 |
H3 | 0.000 | 0.935 | 1.917 |
H4 | 0.000 | -0.935 | 1.917 |
F5 | 0.000 | 1.089 | -0.697 |
F6 | 0.000 | -1.089 | -0.697 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3232 | 1.0738 | 1.0738 | 2.3524 | 2.3524 | C2 | 1.3232 | 2.0743 | 2.0743 | 1.3290 | 1.3290 | H3 | 1.0738 | 2.0743 | 1.8693 | 2.6184 | 3.3055 | H4 | 1.0738 | 2.0743 | 1.8693 | 3.3055 | 2.6184 | F5 | 2.3524 | 1.3290 | 2.6184 | 3.3055 | 2.1777 | F6 | 2.3524 | 1.3290 | 3.3055 | 2.6184 | 2.1777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.985 | C1 | C2 | F6 | 124.985 | |
C2 | C1 | H3 | 119.493 | C2 | C1 | H4 | 119.493 | |
H3 | C1 | H4 | 121.013 | F5 | C2 | F6 | 110.029 |
Electronic state