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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -905.851662 |
Energy at 298.15K | |
HF Energy | -905.602705 |
Nuclear repulsion energy | 385.304744 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 864 | 864 | 185.06 | |||
2 | A' | 691 | 691 | 103.50 | |||
3 | A' | 557 | 557 | 11.01 | |||
4 | A' | 457 | 457 | 27.61 | |||
5 | A' | 370 | 370 | 2.71 | |||
6 | A' | 313 | 313 | 6.72 | |||
7 | A' | 189 | 189 | 3.99 | |||
8 | A" | 1277 | 1277 | 217.73 | |||
9 | A" | 685 | 685 | 0.62 | |||
10 | A" | 480 | 480 | 10.05 | |||
11 | A" | 226 | 226 | 5.11 | |||
12 | A" | 39 | 39 | 0.03 | |||
13 | A' | 1823 | 1823 | 224.77 | |||
14 | A' | 1298 | 1298 | 136.10 | |||
15 | A' | 1213 | 1213 | 144.71 |
A | B | C |
---|---|---|
0.10492 | 0.05834 | 0.04727 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.709 | -0.507 | 0.000 |
C2 | -0.058 | 0.819 | 0.000 |
O3 | 0.389 | 1.933 | 0.000 |
F4 | 2.046 | -0.240 | 0.000 |
F5 | 0.389 | -1.233 | 1.106 |
F6 | 0.389 | -1.233 | -1.106 |
Cl7 | -1.907 | 0.413 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | Cl7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5316 | 2.4605 | 1.3632 | 1.3617 | 1.3617 | 2.7733 | C2 | 1.5316 | 1.2000 | 2.3552 | 2.3735 | 2.3735 | 1.8936 | O3 | 2.4605 | 1.2000 | 2.7325 | 3.3534 | 3.3534 | 2.7536 | F4 | 1.3632 | 2.3552 | 2.7325 | 2.2265 | 2.2265 | 4.0067 | F5 | 1.3617 | 2.3735 | 3.3534 | 2.2265 | 2.2128 | 3.0335 | F6 | 1.3617 | 2.3735 | 3.3534 | 2.2265 | 2.2128 | 3.0335 | Cl7 | 2.7733 | 1.8936 | 2.7536 | 4.0067 | 3.0335 | 3.0335 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 128.102 | C1 | C2 | F7 | 107.658 | |
C2 | C1 | F4 | 108.759 | C2 | C1 | F5 | 110.100 | |
C2 | C1 | F6 | 110.100 | O3 | C2 | F7 | 124.239 | |
F4 | C1 | F5 | 109.593 | F4 | C1 | F6 | 109.593 | |
F5 | C1 | F6 | 108.685 |