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 | -512.630070 |
Energy at 298.15K | -512.630781 |
HF Energy | -511.451954 |
Nuclear repulsion energy | 288.301107 |
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 | 1710 | 1590 | 0.00 | |||
2 | A1 | 796 | 740 | 0.00 | |||
3 | A1 | 420 | 391 | 0.00 | |||
4 | B1 | 172 | 160 | 0.00 | |||
5 | B2 | 2271 | 2112 | 1194.84 | |||
6 | B2 | 1144 | 1064 | 606.20 | |||
7 | B2 | 627 | 583 | 23.27 | |||
8 | E | 1400 | 1302 | 302.82 | |||
8 | E | 1400 | 1302 | 302.82 | |||
9 | E | 719 | 668 | 31.11 | |||
9 | E | 719 | 668 | 31.11 | |||
10 | E | 601 | 559 | 1.85 | |||
10 | E | 601 | 559 | 1.85 | |||
11 | E | 105 | 98 | 0.03 | |||
11 | E | 105 | 98 | 0.03 |
A | B | C |
---|---|---|
0.19813 | 0.04266 | 0.04266 |
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 | 1.283 |
C3 | 0.000 | 0.000 | -1.283 |
F4 | 0.000 | 1.058 | 2.030 |
F5 | 0.000 | -1.058 | 2.030 |
F6 | 1.058 | 0.000 | -2.030 |
F7 | -1.058 | 0.000 | -2.030 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2827 | 1.2827 | 2.2892 | 2.2892 | 2.2892 | 2.2892 | C2 | 1.2827 | 2.5654 | 1.2954 | 1.2954 | 3.4776 | 3.4776 | C3 | 1.2827 | 2.5654 | 3.4776 | 3.4776 | 1.2954 | 1.2954 | F4 | 2.2892 | 1.2954 | 3.4776 | 2.1163 | 4.3269 | 4.3269 | F5 | 2.2892 | 1.2954 | 3.4776 | 2.1163 | 4.3269 | 4.3269 | F6 | 2.2892 | 3.4776 | 1.2954 | 4.3269 | 4.3269 | 2.1163 | F7 | 2.2892 | 3.4776 | 1.2954 | 4.3269 | 4.3269 | 2.1163 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.230 | C1 | C2 | F5 | 125.230 | |
C1 | C3 | F6 | 125.230 | C1 | C3 | F7 | 125.230 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.540 | |
F6 | C3 | F7 | 109.540 |