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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -512.518605 |
Energy at 298.15K | -512.518913 |
HF Energy | -511.309809 |
Nuclear repulsion energy | 281.219112 |
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 | 1591 | 1533 | 0.00 | |||
2 | A1 | 720 | 694 | 0.00 | |||
3 | A1 | 387 | 373 | 0.00 | |||
4 | B1 | 158 | 153 | 0.00 | |||
5 | B2 | 2158 | 2079 | 900.12 | |||
6 | B2 | 1040 | 1002 | 512.76 | |||
7 | B2 | 568 | 547 | 19.04 | |||
8 | E | 1269 | 1223 | 266.99 | |||
8 | E | 1269 | 1223 | 266.99 | |||
9 | E | 615 | 593 | 18.88 | |||
9 | E | 615 | 593 | 18.88 | |||
10 | E | 552 | 532 | 0.57 | |||
10 | E | 552 | 532 | 0.57 | |||
11 | E | 79 | 76 | 0.02 | |||
11 | E | 79 | 76 | 0.02 |
A | B | C |
---|---|---|
0.18774 | 0.04069 | 0.04069 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 0.000 | 1.311 |
C3 | 0.000 | 0.000 | -1.311 |
F4 | 0.000 | 1.087 | 2.078 |
F5 | 0.000 | -1.087 | 2.078 |
F6 | 1.087 | 0.000 | -2.078 |
F7 | -1.087 | 0.000 | -2.078 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3110 | 1.3110 | 2.3452 | 2.3452 | 2.3452 | 2.3452 | C2 | 1.3110 | 2.6220 | 1.3304 | 1.3304 | 3.5591 | 3.5591 | C3 | 1.3110 | 2.6220 | 3.5591 | 3.5591 | 1.3304 | 1.3304 | F4 | 2.3452 | 1.3304 | 3.5591 | 2.1740 | 4.4314 | 4.4314 | F5 | 2.3452 | 1.3304 | 3.5591 | 2.1740 | 4.4314 | 4.4314 | F6 | 2.3452 | 3.5591 | 1.3304 | 4.4314 | 4.4314 | 2.1740 | F7 | 2.3452 | 3.5591 | 1.3304 | 4.4314 | 4.4314 | 2.1740 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.212 | C1 | C2 | F5 | 125.212 | |
C1 | C3 | F6 | 125.212 | C1 | C3 | F7 | 125.212 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.577 | |
F6 | C3 | F7 | 109.577 |