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 | -675.284460 |
Energy at 298.15K | -675.288590 |
HF Energy | -674.719780 |
Nuclear repulsion energy | 273.801276 |
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' | 3241 | 3073 | 14.82 | |||
2 | A' | 1498 | 1420 | 78.26 | |||
3 | A' | 1252 | 1187 | 230.44 | |||
4 | A' | 1007 | 955 | 200.43 | |||
5 | A' | 880 | 834 | 47.56 | |||
6 | A' | 706 | 669 | 175.80 | |||
7 | A' | 491 | 465 | 62.50 | |||
8 | A' | 408 | 387 | 35.46 | |||
9 | A' | 289 | 274 | 0.22 | |||
10 | A" | 3335 | 3161 | 3.86 | |||
11 | A" | 1102 | 1044 | 209.31 | |||
12 | A" | 883 | 837 | 5.45 | |||
13 | A" | 464 | 440 | 1.90 | |||
14 | A" | 384 | 364 | 17.92 | |||
15 | A" | 168 | 159 | 0.28 |
A | B | C |
---|---|---|
0.15620 | 0.14275 | 0.12971 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.027 | 0.120 | 0.000 |
C2 | -0.485 | 1.655 | 0.000 |
F3 | 1.470 | -0.372 | 0.000 |
F4 | -0.485 | -0.711 | 1.237 |
F5 | -0.485 | -0.711 | -1.237 |
H6 | -0.587 | 2.203 | -0.927 |
H7 | -0.587 | 2.203 | 0.927 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6020 | 1.5753 | 1.5596 | 1.5596 | 2.3472 | 2.3472 | C2 | 1.6020 | 2.8163 | 2.6702 | 2.6702 | 1.0811 | 1.0811 | F3 | 1.5753 | 2.8163 | 2.3384 | 2.3384 | 3.4233 | 3.4233 | F4 | 1.5596 | 2.6702 | 2.3384 | 2.4746 | 3.6308 | 2.9320 | F5 | 1.5596 | 2.6702 | 2.3384 | 2.4746 | 2.9320 | 3.6308 | H6 | 2.3472 | 1.0811 | 3.4233 | 3.6308 | 2.9320 | 1.8532 | H7 | 2.3472 | 1.0811 | 3.4233 | 2.9320 | 3.6308 | 1.8532 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 120.811 | P1 | C2 | H7 | 120.811 | |
C2 | P1 | F3 | 124.843 | C2 | P1 | F4 | 115.248 | |
C2 | P1 | F5 | 115.248 | F3 | P1 | F4 | 96.476 | |
F3 | P1 | F5 | 96.476 | F4 | P1 | F5 | 104.999 | |
H6 | C2 | H7 | 117.991 |