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 | -636.658501 |
Energy at 298.15K | -636.660849 |
HF Energy | -635.878193 |
Nuclear repulsion energy | 150.075460 |
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' | 3338 | 3338 | 0.40 | |||
2 | A' | 3228 | 3228 | 4.31 | |||
3 | A' | 1749 | 1749 | 140.19 | |||
4 | A' | 1429 | 1429 | 3.43 | |||
5 | A' | 1246 | 1246 | 179.86 | |||
6 | A' | 986 | 986 | 35.35 | |||
7 | A' | 725 | 725 | 38.65 | |||
8 | A' | 444 | 444 | 1.95 | |||
9 | A' | 380 | 380 | 0.01 | |||
10 | A" | 881 | 881 | 53.34 | |||
11 | A" | 743 | 743 | 0.12 | |||
12 | A" | 537 | 537 | 1.67 |
A | B | C |
---|---|---|
0.36020 | 0.17083 | 0.11587 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.449 | 0.000 |
C2 | -1.005 | 1.307 | 0.000 |
F3 | 1.264 | 0.834 | 0.000 |
Cl4 | -0.149 | -1.256 | 0.000 |
H5 | -0.798 | 2.364 | 0.000 |
H6 | -2.020 | 0.952 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3207 | 1.3214 | 1.7118 | 2.0747 | 2.0813 | C2 | 1.3207 | 2.3175 | 2.7018 | 1.0779 | 1.0754 | F3 | 1.3214 | 2.3175 | 2.5230 | 2.5679 | 3.2860 | Cl4 | 1.7118 | 2.7018 | 2.5230 | 3.6782 | 2.8938 | H5 | 2.0747 | 1.0779 | 2.5679 | 3.6782 | 1.8679 | H6 | 2.0813 | 1.0754 | 3.2860 | 2.8938 | 1.8679 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.418 | C1 | C2 | H6 | 120.245 | |
C2 | C1 | F3 | 122.591 | C2 | C1 | Cl4 | 125.489 | |
F3 | C1 | Cl4 | 111.920 | H5 | C2 | H6 | 120.337 |