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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -537.957123 |
Energy at 298.15K | -537.960788 |
HF Energy | -537.545877 |
Nuclear repulsion energy | 94.538747 |
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' | 3213 | 3053 | 3.99 | |||
2 | A' | 3142 | 2986 | 16.97 | |||
3 | A' | 1518 | 1443 | 0.06 | |||
4 | A' | 1488 | 1414 | 3.29 | |||
5 | A' | 1332 | 1265 | 24.45 | |||
6 | A' | 1113 | 1058 | 7.41 | |||
7 | A' | 710 | 675 | 89.51 | |||
8 | A' | 619 | 588 | 10.45 | |||
9 | A' | 310 | 295 | 10.87 | |||
10 | A" | 3332 | 3166 | 4.21 | |||
11 | A" | 3212 | 3052 | 4.68 | |||
12 | A" | 1297 | 1232 | 0.06 | |||
13 | A" | 1109 | 1054 | 2.43 | |||
14 | A" | 796 | 756 | 1.49 | |||
15 | A" | 215 | 205 | 1.85 |
A | B | C |
---|---|---|
1.09776 | 0.19329 | 0.17581 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.475 | 0.798 | 0.000 |
C2 | 0.000 | 0.855 | 0.000 |
Cl3 | 0.711 | -0.817 | 0.000 |
H4 | -2.008 | 0.643 | 0.929 |
H5 | -2.008 | 0.643 | -0.929 |
H6 | 0.391 | 1.344 | -0.891 |
H7 | 0.391 | 1.344 | 0.891 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4766 | 2.7185 | 1.0820 | 1.0820 | 2.1390 | 2.1390 | C2 | 1.4766 | 1.8174 | 2.2224 | 2.2224 | 1.0891 | 1.0891 | Cl3 | 2.7185 | 1.8174 | 3.2225 | 3.2225 | 2.3594 | 2.3594 | H4 | 1.0820 | 2.2224 | 3.2225 | 1.8582 | 3.0917 | 2.4991 | H5 | 1.0820 | 2.2224 | 3.2225 | 1.8582 | 2.4991 | 3.0917 | H6 | 2.1390 | 1.0891 | 2.3594 | 3.0917 | 2.4991 | 1.7830 | H7 | 2.1390 | 1.0891 | 2.3594 | 2.4991 | 3.0917 | 1.7830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.815 | C1 | C2 | H6 | 112.083 | |
C1 | C2 | H7 | 112.083 | C2 | C1 | H4 | 119.801 | |
C2 | C1 | H5 | 119.801 | Cl3 | C2 | H6 | 105.802 | |
Cl3 | C2 | H7 | 105.802 | H4 | C1 | H5 | 118.349 |