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 | -512.301750 |
Energy at 298.15K | -512.302074 |
HF Energy | -511.247012 |
Nuclear repulsion energy | 282.761299 |
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 | 1641 | 1553 | 0.00 | |||
2 | A1 | 740 | 701 | 0.00 | |||
3 | A1 | 393 | 372 | 0.00 | |||
4 | B1 | 162 | 153 | 0.00 | |||
5 | B2 | 2206 | 2088 | 791.49 | |||
6 | B2 | 1084 | 1026 | 469.59 | |||
7 | B2 | 576 | 546 | 18.97 | |||
8 | E | 1344 | 1272 | 272.77 | |||
8 | E | 1344 | 1272 | 272.77 | |||
9 | E | 620 | 587 | 35.33 | |||
9 | E | 620 | 587 | 35.33 | |||
10 | E | 556 | 526 | 0.50 | |||
10 | E | 556 | 526 | 0.50 | |||
11 | E | 81 | 77 | 0.01 | |||
11 | E | 81 | 77 | 0.01 |
A | B | C |
---|---|---|
0.18870 | 0.04126 | 0.04126 |
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 | 1.300 |
C3 | 0.000 | 0.000 | -1.300 |
F4 | 0.000 | 1.084 | 2.063 |
F5 | 0.000 | -1.084 | 2.063 |
F6 | 1.084 | 0.000 | -2.063 |
F7 | -1.084 | 0.000 | -2.063 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3003 | 1.3003 | 2.3302 | 2.3302 | 2.3302 | 2.3302 | C2 | 1.3003 | 2.6006 | 1.3254 | 1.3254 | 3.5334 | 3.5334 | C3 | 1.3003 | 2.6006 | 3.5334 | 3.5334 | 1.3254 | 1.3254 | F4 | 2.3302 | 1.3254 | 3.5334 | 2.1684 | 4.4010 | 4.4010 | F5 | 2.3302 | 1.3254 | 3.5334 | 2.1684 | 4.4010 | 4.4010 | F6 | 2.3302 | 3.5334 | 1.3254 | 4.4010 | 4.4010 | 2.1684 | F7 | 2.3302 | 3.5334 | 1.3254 | 4.4010 | 4.4010 | 2.1684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.110 | C1 | C2 | F5 | 125.110 | |
C1 | C3 | F6 | 125.110 | C1 | C3 | F7 | 125.110 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.779 | |
F6 | C3 | F7 | 109.779 |