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 | -513.287686 |
Energy at 298.15K | |
HF Energy | -512.890177 |
Nuclear repulsion energy | 281.900709 |
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 | 1575 | 1515 | 0.00 | |||
2 | A1 | 720 | 693 | 0.00 | |||
3 | A1 | 386 | 371 | 0.00 | |||
4 | B1 | 154 | 148 | 0.00 | |||
5 | B2 | 2137 | 2056 | 1036.66 | |||
6 | B2 | 1024 | 986 | 559.15 | |||
7 | B2 | 568 | 546 | 20.32 | |||
8 | E | 1219 | 1173 | 281.06 | |||
8 | E | 1219 | 1173 | 281.06 | |||
9 | E | 625 | 601 | 17.97 | |||
9 | E | 625 | 601 | 17.97 | |||
10 | E | 547 | 526 | 1.26 | |||
10 | E | 547 | 526 | 1.26 | |||
11 | E | 77 | 74 | 0.00 | |||
11 | E | 77 | 74 | 0.00 |
A | B | C |
---|---|---|
0.18906 | 0.04088 | 0.04088 |
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 | 1.303 |
C3 | 0.000 | 0.000 | -1.303 |
F4 | 0.000 | 1.083 | 2.075 |
F5 | 0.000 | -1.083 | 2.075 |
F6 | 1.083 | 0.000 | -2.075 |
F7 | -1.083 | 0.000 | -2.075 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3033 | 1.3033 | 2.3403 | 2.3403 | 2.3403 | 2.3403 | C2 | 1.3033 | 2.6066 | 1.3297 | 1.3297 | 3.5473 | 3.5473 | C3 | 1.3033 | 2.6066 | 3.5473 | 3.5473 | 1.3297 | 1.3297 | F4 | 2.3403 | 1.3297 | 3.5473 | 2.1664 | 4.4229 | 4.4229 | F5 | 2.3403 | 1.3297 | 3.5473 | 2.1664 | 4.4229 | 4.4229 | F6 | 2.3403 | 3.5473 | 1.3297 | 4.4229 | 4.4229 | 2.1664 | F7 | 2.3403 | 3.5473 | 1.3297 | 4.4229 | 4.4229 | 2.1664 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.451 | C1 | C2 | F5 | 125.451 | |
C1 | C3 | F6 | 125.451 | C1 | C3 | F7 | 125.451 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.098 | |
F6 | C3 | F7 | 109.098 |