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 | -375.375958 |
Energy at 298.15K | -375.377732 |
Nuclear repulsion energy |
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' | 3353 | 3159 | 8.92 | |||
2 | A' | 1890 | 1781 | 61.01 | |||
3 | A' | 1410 | 1329 | 119.59 | |||
4 | A' | 1306 | 1231 | 197.73 | |||
5 | A' | 1196 | 1127 | 144.70 | |||
6 | A' | 948 | 893 | 63.50 | |||
7 | A' | 622 | 586 | 4.28 | |||
8 | A' | 482 | 454 | 3.38 | |||
9 | A' | 234 | 220 | 5.24 | |||
10 | A" | 787 | 742 | 33.44 | |||
11 | A" | 553 | 521 | 0.67 | |||
12 | A" | 309 | 291 | 6.72 |
A | B | C |
---|---|---|
0.34926 | 0.12757 | 0.09344 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.431 | 0.000 |
C2 | -0.715 | -0.686 | 0.000 |
F3 | 1.324 | 0.494 | 0.000 |
F4 | -0.556 | 1.641 | 0.000 |
F5 | -0.093 | -1.886 | 0.000 |
H6 | -1.791 | -0.710 | 0.000 |
C1 | C2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3263 | 1.3256 | 1.3318 | 2.3189 | 2.1233 | C2 | 1.3263 | 2.3562 | 2.3328 | 1.3520 | 1.0759 | F3 | 1.3256 | 2.3562 | 2.2023 | 2.7699 | 3.3395 | F4 | 1.3318 | 2.3328 | 2.2023 | 3.5577 | 2.6558 | F5 | 2.3189 | 1.3520 | 2.7699 | 3.5577 | 2.0659 | H6 | 2.1233 | 1.0759 | 3.3395 | 2.6558 | 2.0659 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 119.950 | C1 | C2 | H6 | 123.890 | |
C2 | C1 | F3 | 125.358 | C2 | C1 | F4 | 122.710 | |
F3 | C1 | F4 | 111.932 | F5 | C2 | H6 | 116.160 |