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 | -509.219665 |
Energy at 298.15K | -509.220012 |
HF Energy | -508.481511 |
Nuclear repulsion energy | 278.941143 |
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 | 1602 | 1602 | 0.00 | |||
2 | A1 | 717 | 717 | 0.00 | |||
3 | A1 | 386 | 386 | 0.00 | |||
4 | B1 | 159 | 159 | 0.00 | |||
5 | B2 | 2203 | 2203 | 616.24 | |||
6 | B2 | 1059 | 1059 | 318.95 | |||
7 | B2 | 561 | 561 | 22.16 | |||
8 | E | 1322 | 1322 | 210.55 | |||
8 | E | 1322 | 1322 | 210.55 | |||
9 | E | 677 | 677 | 57.71 | |||
9 | E | 677 | 677 | 57.71 | |||
10 | E | 557 | 557 | 0.79 | |||
10 | E | 557 | 557 | 0.79 | |||
11 | E | 74 | 74 | 0.03 | |||
11 | E | 74 | 74 | 0.03 |
A | B | C |
---|---|---|
0.18242 | 0.04040 | 0.04040 |
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 | 1.296 |
C3 | 0.000 | 0.000 | -1.296 |
F4 | 0.000 | 1.103 | 2.086 |
F5 | 0.000 | -1.103 | 2.086 |
F6 | 1.103 | 0.000 | -2.086 |
F7 | -1.103 | 0.000 | -2.086 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2965 | 1.2965 | 2.3596 | 2.3596 | 2.3596 | 2.3596 | C2 | 1.2965 | 2.5929 | 1.3563 | 1.3563 | 3.5578 | 3.5578 | C3 | 1.2965 | 2.5929 | 3.5578 | 3.5578 | 1.3563 | 1.3563 | F4 | 2.3596 | 1.3563 | 3.5578 | 2.2055 | 4.4541 | 4.4541 | F5 | 2.3596 | 1.3563 | 3.5578 | 2.2055 | 4.4541 | 4.4541 | F6 | 2.3596 | 3.5578 | 1.3563 | 4.4541 | 4.4541 | 2.2055 | F7 | 2.3596 | 3.5578 | 1.3563 | 4.4541 | 4.4541 | 2.2055 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.605 | C1 | C2 | F5 | 125.605 | |
C1 | C3 | F6 | 125.605 | C1 | C3 | F7 | 125.605 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 108.790 | |
F6 | C3 | F7 | 108.790 |