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 | -276.111541 |
Energy at 298.15K | -276.113867 |
HF Energy | -275.704673 |
Nuclear repulsion energy | 112.740802 |
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 | 3210 | 3098 | 4.25 | |||
2 | A1 | 1704 | 1645 | 202.19 | |||
3 | A1 | 1449 | 1399 | 0.89 | |||
4 | A1 | 828 | 799 | 59.35 | |||
5 | A1 | 476 | 459 | 8.57 | |||
6 | A2 | 723 | 698 | 0.00 | |||
7 | B1 | 851 | 822 | 106.43 | |||
8 | B1 | 542 | 524 | 4.32 | |||
9 | B2 | 3339 | 3223 | 0.02 | |||
10 | B2 | 1221 | 1178 | 192.13 | |||
11 | B2 | 937 | 904 | 39.56 | |||
12 | B2 | 407 | 393 | 1.15 |
A | B | C |
---|---|---|
0.33097 | 0.32313 | 0.16350 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.433 |
C2 | 0.000 | 0.000 | 0.087 |
H3 | 0.000 | 0.944 | 1.974 |
H4 | 0.000 | -0.944 | 1.974 |
F5 | 0.000 | 1.137 | -0.726 |
F6 | 0.000 | -1.137 | -0.726 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3467 | 1.0879 | 1.0879 | 2.4404 | 2.4404 | C2 | 1.3467 | 2.1102 | 2.1102 | 1.3977 | 1.3977 | H3 | 1.0879 | 2.1102 | 1.8883 | 2.7067 | 3.4089 | H4 | 1.0879 | 2.1102 | 1.8883 | 3.4089 | 2.7067 | F5 | 2.4404 | 1.3977 | 2.7067 | 3.4089 | 2.2744 | F6 | 2.4404 | 1.3977 | 3.4089 | 2.7067 | 2.2744 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 125.548 | C1 | C2 | F6 | 125.548 | |
C2 | C1 | H3 | 119.790 | C2 | C1 | H4 | 119.790 | |
H3 | C1 | H4 | 120.420 | F5 | C2 | F6 | 108.905 |
Electronic state