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 | -375.541755 |
Energy at 298.15K | -375.543569 |
HF Energy | -374.671343 |
Nuclear repulsion energy | 172.965241 |
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' | 3309 | 3145 | 7.87 | |||
2 | A' | 1847 | 1755 | 72.13 | |||
3 | A' | 1401 | 1331 | 132.12 | |||
4 | A' | 1302 | 1238 | 192.00 | |||
5 | A' | 1195 | 1135 | 144.34 | |||
6 | A' | 948 | 901 | 60.30 | |||
7 | A' | 632 | 600 | 3.33 | |||
8 | A' | 491 | 466 | 2.36 | |||
9 | A' | 233 | 221 | 4.92 | |||
10 | A" | 782 | 743 | 36.91 | |||
11 | A" | 588 | 559 | 0.95 | |||
12 | A" | 316 | 300 | 4.97 |
A | B | C |
---|---|---|
0.35324 | 0.12821 | 0.09407 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.437 | 0.000 |
C2 | -0.707 | -0.689 | 0.000 |
F3 | 1.318 | 0.496 | 0.000 |
F4 | -0.552 | 1.635 | 0.000 |
F5 | -0.096 | -1.883 | 0.000 |
H6 | -1.786 | -0.719 | 0.000 |
C1 | C2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3294 | 1.3192 | 1.3199 | 2.3220 | 2.1274 | C2 | 1.3294 | 2.3461 | 2.3298 | 1.3414 | 1.0799 | F3 | 1.3192 | 2.3461 | 2.1900 | 2.7677 | 3.3334 | F4 | 1.3199 | 2.3298 | 2.1900 | 3.5483 | 2.6579 | F5 | 2.3220 | 1.3414 | 2.7677 | 3.5483 | 2.0529 | H6 | 2.1274 | 1.0799 | 3.3334 | 2.6579 | 2.0529 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.782 | C1 | C2 | H6 | 123.681 | |
C2 | C1 | F3 | 124.699 | C2 | C1 | F4 | 123.140 | |
F3 | C1 | F4 | 112.161 | F5 | C2 | H6 | 115.538 |