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 | -679.386319 |
Energy at 298.15K | -679.390363 |
HF Energy | -678.227691 |
Nuclear repulsion energy | 250.952201 |
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' | 2434 | 2369 | ||||
2 | A' | 1181 | 1149 | ||||
3 | A' | 1149 | 1118 | ||||
4 | A' | 1095 | 1065 | ||||
5 | A' | 819 | 797 | ||||
6 | A' | 736 | 716 | ||||
7 | A' | 515 | 501 | ||||
8 | A' | 418 | 407 | ||||
9 | A' | 278 | 271 | ||||
10 | A" | 2444 | 2378 | ||||
11 | A" | 1148 | 1117 | ||||
12 | A" | 843 | 820 | ||||
13 | A" | 516 | 502 | ||||
14 | A" | 265 | 258 | ||||
15 | A" | 163 | 159 |
A | B | C |
---|---|---|
0.18034 | 0.10068 | 0.10015 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.375 | -0.007 | 0.000 |
P2 | -1.509 | -0.103 | 0.000 |
F3 | 0.876 | 1.246 | 0.000 |
F4 | 0.876 | -0.630 | 1.089 |
F5 | 0.876 | -0.630 | -1.089 |
H6 | -1.630 | 0.857 | -1.035 |
H7 | -1.630 | 0.857 | 1.035 |
C1 | P2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8864 | 1.3487 | 1.3507 | 1.3507 | 2.4156 | 2.4156 | P2 | 1.8864 | 2.7397 | 2.6740 | 2.6740 | 1.4166 | 1.4166 | F3 | 1.3487 | 2.7397 | 2.1687 | 2.1687 | 2.7387 | 2.7387 | F4 | 1.3507 | 2.6740 | 2.1687 | 2.1770 | 3.6052 | 2.9138 | F5 | 1.3507 | 2.6740 | 2.1687 | 2.1770 | 2.9138 | 3.6052 | H6 | 2.4156 | 1.4166 | 2.7387 | 3.6052 | 2.9138 | 2.0704 | H7 | 2.4156 | 1.4166 | 2.7387 | 2.9138 | 3.6052 | 2.0704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 92.894 | C1 | P2 | H7 | 92.894 | |
P2 | C1 | F3 | 114.724 | P2 | C1 | F4 | 110.294 | |
P2 | C1 | F5 | 110.294 | F3 | C1 | F4 | 106.907 | |
F3 | C1 | F5 | 106.907 | F4 | C1 | F5 | 107.391 | |
H6 | P2 | H7 | 93.903 |