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 | -274.678545 |
Energy at 298.15K | -274.681052 |
HF Energy | -274.244332 |
Nuclear repulsion energy | 115.075943 |
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 | 3204 | 3105 | 4.09 | |||
2 | A1 | 1788 | 1733 | 155.09 | |||
3 | A1 | 1490 | 1444 | 0.33 | |||
4 | A1 | 916 | 888 | 47.84 | |||
5 | A1 | 519 | 503 | 6.73 | |||
6 | A2 | 743 | 720 | 0.00 | |||
7 | B1 | 899 | 872 | 98.46 | |||
8 | B1 | 612 | 593 | 6.35 | |||
9 | B2 | 3298 | 3196 | 0.00 | |||
10 | B2 | 1374 | 1331 | 147.97 | |||
11 | B2 | 997 | 967 | 6.56 | |||
12 | B2 | 429 | 416 | 1.92 |
A | B | C |
---|---|---|
0.34273 | 0.33902 | 0.17043 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.399 |
C2 | 0.000 | 0.000 | 0.074 |
H3 | 0.000 | 0.936 | 1.943 |
H4 | 0.000 | -0.936 | 1.943 |
F5 | 0.000 | 1.117 | -0.707 |
F6 | 0.000 | -1.117 | -0.707 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3258 | 1.0826 | 1.0826 | 2.3842 | 2.3842 | C2 | 1.3258 | 2.0906 | 2.0906 | 1.3628 | 1.3628 | H3 | 1.0826 | 2.0906 | 1.8728 | 2.6558 | 3.3522 | H4 | 1.0826 | 2.0906 | 1.8728 | 3.3522 | 2.6558 | F5 | 2.3842 | 1.3628 | 2.6558 | 3.3522 | 2.2342 | F6 | 2.3842 | 1.3628 | 3.3522 | 2.6558 | 2.2342 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.940 | C1 | C2 | F6 | 124.940 | |
C2 | C1 | H3 | 120.123 | C2 | C1 | H4 | 120.123 | |
H3 | C1 | H4 | 119.754 | F5 | C2 | F6 | 110.120 |
Electronic state