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 | -276.529767 |
Energy at 298.15K | -276.532261 |
HF Energy | -275.847917 |
Nuclear repulsion energy | 117.622144 |
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 | 3260 | 3091 | 7.28 | |||
2 | A1 | 1786 | 1693 | 285.10 | |||
3 | A1 | 1435 | 1360 | 4.08 | |||
4 | A1 | 945 | 896 | 74.36 | |||
5 | A1 | 558 | 529 | 5.51 | |||
6 | A2 | 725 | 687 | 0.00 | |||
7 | B1 | 736 | 698 | 78.01 | |||
8 | B1 | 614 | 582 | 2.55 | |||
9 | B2 | 3376 | 3200 | 0.95 | |||
10 | B2 | 1332 | 1263 | 261.85 | |||
11 | B2 | 971 | 920 | 17.80 | |||
12 | B2 | 445 | 422 | 1.10 |
A | B | C |
---|---|---|
0.36447 | 0.34837 | 0.17812 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.385 |
C2 | 0.000 | 0.000 | 0.064 |
H3 | 0.000 | 0.937 | 1.913 |
H4 | 0.000 | -0.937 | 1.913 |
F5 | 0.000 | 1.082 | -0.696 |
F6 | 0.000 | -1.082 | -0.696 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3203 | 1.0758 | 1.0758 | 2.3446 | 2.3446 | C2 | 1.3203 | 2.0727 | 2.0727 | 1.3221 | 1.3221 | H3 | 1.0758 | 2.0727 | 1.8740 | 2.6126 | 3.2986 | H4 | 1.0758 | 2.0727 | 1.8740 | 3.2986 | 2.6126 | F5 | 2.3446 | 1.3221 | 2.6126 | 3.2986 | 2.1640 | F6 | 2.3446 | 1.3221 | 3.2986 | 2.6126 | 2.1640 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 125.077 | C1 | C2 | F6 | 125.077 | |
C2 | C1 | H3 | 119.425 | C2 | C1 | H4 | 119.425 | |
H3 | C1 | H4 | 121.150 | F5 | C2 | F6 | 109.847 |