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 | -679.074800 |
Energy at 298.15K | -679.078771 |
HF Energy | -678.115611 |
Nuclear repulsion energy | 248.551997 |
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' | 2429 | 2368 | ||||
2 | A' | 1159 | 1130 | ||||
3 | A' | 1126 | 1098 | ||||
4 | A' | 1086 | 1059 | ||||
5 | A' | 810 | 790 | ||||
6 | A' | 707 | 690 | ||||
7 | A' | 495 | 483 | ||||
8 | A' | 411 | 400 | ||||
9 | A' | 273 | 266 | ||||
10 | A" | 2443 | 2382 | ||||
11 | A" | 1117 | 1089 | ||||
12 | A" | 834 | 813 | ||||
13 | A" | 496 | 484 | ||||
14 | A" | 261 | 255 | ||||
15 | A" | 165 | 161 |
A | B | C |
---|---|---|
0.17626 | 0.09905 | 0.09852 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.372 | -0.006 | 0.000 |
P2 | -1.519 | -0.106 | 0.000 |
F3 | 0.883 | 1.262 | 0.000 |
F4 | 0.883 | -0.636 | 1.101 |
F5 | 0.883 | -0.636 | -1.101 |
H6 | -1.642 | 0.861 | -1.044 |
H7 | -1.642 | 0.861 | 1.044 |
C1 | P2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8939 | 1.3664 | 1.3676 | 1.3676 | 2.4288 | 2.4288 | P2 | 1.8939 | 2.7639 | 2.6946 | 2.6946 | 1.4287 | 1.4287 | F3 | 1.3664 | 2.7639 | 2.1940 | 2.1940 | 2.7614 | 2.7614 | F4 | 1.3676 | 2.6946 | 2.1940 | 2.2024 | 3.6356 | 2.9357 | F5 | 1.3676 | 2.6946 | 2.1940 | 2.2024 | 2.9357 | 3.6356 | H6 | 2.4288 | 1.4287 | 2.7614 | 3.6356 | 2.9357 | 2.0882 | H7 | 2.4288 | 1.4287 | 2.7614 | 2.9357 | 3.6356 | 2.0882 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 92.874 | C1 | P2 | H7 | 92.874 | |
P2 | C1 | F3 | 114.977 | P2 | C1 | F4 | 110.379 | |
P2 | C1 | F5 | 110.379 | F3 | C1 | F4 | 106.739 | |
F3 | C1 | F5 | 106.739 | F4 | C1 | F5 | 107.267 | |
H6 | P2 | H7 | 93.911 |