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 | -537.432968 |
Energy at 298.15K | -537.435737 |
HF Energy | -536.947870 |
Nuclear repulsion energy | 88.924827 |
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' | 3337 | 3152 | 0.25 | |||
2 | A' | 3284 | 3101 | 4.62 | |||
3 | A' | 3229 | 3049 | 0.94 | |||
4 | A' | 1665 | 1573 | 42.37 | |||
5 | A' | 1419 | 1340 | 7.49 | |||
6 | A' | 1315 | 1242 | 11.07 | |||
7 | A' | 1050 | 992 | 16.32 | |||
8 | A' | 750 | 708 | 33.09 | |||
9 | A' | 399 | 377 | 0.32 | |||
10 | A" | 997 | 942 | 30.14 | |||
11 | A" | 924 | 872 | 26.77 | |||
12 | A" | 645 | 609 | 8.77 |
A | B | C |
---|---|---|
1.90497 | 0.20106 | 0.18187 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.759 | 0.000 |
C2 | 1.303 | 1.025 | 0.000 |
Cl3 | -0.631 | -0.854 | 0.000 |
H4 | -0.776 | 1.512 | 0.000 |
H5 | 2.053 | 0.245 | 0.000 |
H6 | 1.634 | 2.055 | 0.000 |
C1 | C2 | Cl3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3294 | 1.7320 | 1.0815 | 2.1158 | 2.0854 | C2 | 1.3294 | 2.6958 | 2.1353 | 1.0815 | 1.0822 | Cl3 | 1.7320 | 2.6958 | 2.3704 | 2.8999 | 3.6865 | H4 | 1.0815 | 2.1353 | 2.3704 | 3.0995 | 2.4707 | H5 | 2.1158 | 1.0815 | 2.8999 | 3.0995 | 1.8571 | H6 | 2.0854 | 1.0822 | 3.6865 | 2.4707 | 1.8571 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 122.381 | C1 | C2 | H6 | 119.360 | |
C2 | C1 | Cl3 | 122.885 | C2 | C1 | H4 | 124.350 | |
Cl3 | C1 | H4 | 112.765 | H5 | C2 | H6 | 118.259 |