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 | -736.845382 |
Energy at 298.15K | -736.849796 |
HF Energy | -735.868082 |
Nuclear repulsion energy | 246.740104 |
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' | 3215 | 3045 | 2.78 | |||
2 | A' | 3121 | 2956 | 1.18 | |||
3 | A' | 1510 | 1431 | 0.13 | |||
4 | A' | 1455 | 1378 | 41.52 | |||
5 | A' | 1300 | 1231 | 117.81 | |||
6 | A' | 1174 | 1112 | 182.93 | |||
7 | A' | 951 | 901 | 78.77 | |||
8 | A' | 704 | 667 | 45.94 | |||
9 | A' | 558 | 529 | 14.60 | |||
10 | A' | 448 | 424 | 0.59 | |||
11 | A' | 308 | 292 | 0.97 | |||
12 | A" | 3232 | 3061 | 1.45 | |||
13 | A" | 1512 | 1432 | 0.87 | |||
14 | A" | 1296 | 1228 | 163.96 | |||
15 | A" | 1022 | 968 | 24.05 | |||
16 | A" | 434 | 412 | 0.01 | |||
17 | A" | 341 | 323 | 0.52 | |||
18 | A" | 255 | 241 | 0.00 |
A | B | C |
---|---|---|
0.17677 | 0.10853 | 0.10549 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.350 | -0.003 | 0.000 |
C2 | -0.809 | 1.433 | 0.000 |
Cl3 | 1.428 | -0.133 | 0.000 |
F4 | -0.809 | -0.646 | 1.074 |
F5 | -0.809 | -0.646 | -1.074 |
H6 | -1.900 | 1.438 | 0.000 |
H7 | -0.438 | 1.938 | 0.890 |
H8 | -0.438 | 1.938 | -0.890 |
C1 | C2 | Cl3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5069 | 1.7835 | 1.3336 | 1.3336 | 2.1159 | 2.1366 | 2.1366 | C2 | 1.5069 | 2.7305 | 2.3404 | 2.3404 | 1.0911 | 1.0885 | 1.0885 | Cl3 | 1.7835 | 2.7305 | 2.5341 | 2.5341 | 3.6803 | 2.9264 | 2.9264 | F4 | 1.3336 | 2.3404 | 2.5341 | 2.1484 | 2.5867 | 2.6168 | 3.2671 | F5 | 1.3336 | 2.3404 | 2.5341 | 2.1484 | 2.5867 | 3.2671 | 2.6168 | H6 | 2.1159 | 1.0911 | 3.6803 | 2.5867 | 2.5867 | 1.7827 | 1.7827 | H7 | 2.1366 | 1.0885 | 2.9264 | 2.6168 | 3.2671 | 1.7827 | 1.7809 | H8 | 2.1366 | 1.0885 | 2.9264 | 3.2671 | 2.6168 | 1.7827 | 1.7809 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 107.993 | C1 | C2 | H7 | 109.771 | |
C1 | C2 | H8 | 109.771 | C2 | C1 | Cl3 | 111.892 | |
C2 | C1 | F4 | 110.819 | C2 | C1 | F5 | 110.819 | |
Cl3 | C1 | F4 | 107.906 | Cl3 | C1 | F5 | 107.906 | |
F4 | C1 | F5 | 107.320 | H6 | C2 | H7 | 109.746 | |
H6 | C2 | H8 | 109.746 | H7 | C2 | H8 | 109.788 |