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 | -513.552392 |
Energy at 298.15K | -513.552784 |
HF Energy | -513.051003 |
Nuclear repulsion energy | 284.244051 |
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 | 1586 | 1586 | 0.00 | |||
2 | A1 | 739 | 739 | 0.00 | |||
3 | A1 | 395 | 395 | 0.00 | |||
4 | B1 | 157 | 157 | 0.00 | |||
5 | B2 | 2126 | 2126 | 1035.55 | |||
6 | B2 | 1052 | 1052 | 565.84 | |||
7 | B2 | 586 | 586 | 20.87 | |||
8 | E | 1250 | 1250 | 286.48 | |||
8 | E | 1250 | 1250 | 286.48 | |||
9 | E | 646 | 646 | 21.00 | |||
9 | E | 646 | 646 | 21.00 | |||
10 | E | 557 | 557 | 1.45 | |||
10 | E | 557 | 557 | 1.45 | |||
11 | E | 90 | 90 | 0.02 | |||
11 | E | 90 | 90 | 0.02 |
A | B | C |
---|---|---|
0.19214 | 0.04156 | 0.04156 |
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 | 1.294 |
C3 | 0.000 | 0.000 | -1.294 |
F4 | 0.000 | 1.074 | 2.057 |
F5 | 0.000 | -1.074 | 2.057 |
F6 | 1.074 | 0.000 | -2.057 |
F7 | -1.074 | 0.000 | -2.057 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2937 | 1.2937 | 2.3209 | 2.3209 | 2.3209 | 2.3209 | C2 | 1.2937 | 2.5873 | 1.3181 | 1.3181 | 3.5189 | 3.5189 | C3 | 1.2937 | 2.5873 | 3.5189 | 3.5189 | 1.3181 | 1.3181 | F4 | 2.3209 | 1.3181 | 3.5189 | 2.1490 | 4.3860 | 4.3860 | F5 | 2.3209 | 1.3181 | 3.5189 | 2.1490 | 4.3860 | 4.3860 | F6 | 2.3209 | 3.5189 | 1.3181 | 4.3860 | 4.3860 | 2.1490 | F7 | 2.3209 | 3.5189 | 1.3181 | 4.3860 | 4.3860 | 2.1490 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.398 | C1 | C2 | F5 | 125.398 | |
C1 | C3 | F6 | 125.398 | C1 | C3 | F7 | 125.398 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.203 | |
F6 | C3 | F7 | 109.203 |