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 | -512.714156 |
Energy at 298.15K | -512.714679 |
HF Energy | -511.386517 |
Nuclear repulsion energy | 285.013691 |
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 | 1639 | 1639 | 0.00 | |||
2 | A1 | 754 | 754 | 0.00 | |||
3 | A1 | 403 | 403 | 0.00 | |||
4 | B1 | 163 | 163 | 0.00 | |||
5 | B2 | 2193 | 2193 | 900.17 | |||
6 | B2 | 1095 | 1095 | 528.73 | |||
7 | B2 | 600 | 600 | 20.84 | |||
8 | E | 1345 | 1345 | 306.26 | |||
8 | E | 1345 | 1345 | 306.26 | |||
9 | E | 663 | 663 | 35.79 | |||
9 | E | 663 | 663 | 35.79 | |||
10 | E | 570 | 570 | 1.35 | |||
10 | E | 570 | 570 | 1.35 | |||
11 | E | 99 | 99 | 0.01 | |||
11 | E | 99 | 99 | 0.01 |
A | B | C |
---|---|---|
0.19295 | 0.04175 | 0.04175 |
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 | 1.298 |
C3 | 0.000 | 0.000 | -1.298 |
F4 | 0.000 | 1.072 | 2.051 |
F5 | 0.000 | -1.072 | 2.051 |
F6 | 1.072 | 0.000 | -2.051 |
F7 | -1.072 | 0.000 | -2.051 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2980 | 1.2980 | 2.3143 | 2.3143 | 2.3143 | 2.3143 | C2 | 1.2980 | 2.5959 | 1.3102 | 1.3102 | 3.5163 | 3.5163 | C3 | 1.2980 | 2.5959 | 3.5163 | 3.5163 | 1.3102 | 1.3102 | F4 | 2.3143 | 1.3102 | 3.5163 | 2.1445 | 4.3731 | 4.3731 | F5 | 2.3143 | 1.3102 | 3.5163 | 2.1445 | 4.3731 | 4.3731 | F6 | 2.3143 | 3.5163 | 1.3102 | 4.3731 | 4.3731 | 2.1445 | F7 | 2.3143 | 3.5163 | 1.3102 | 4.3731 | 4.3731 | 2.1445 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.076 | C1 | C2 | F5 | 125.076 | |
C1 | C3 | F6 | 125.076 | C1 | C3 | F7 | 125.076 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.848 | |
F6 | C3 | F7 | 109.848 |