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 | -538.032626 |
Energy at 298.15K | -538.036253 |
HF Energy | -537.514634 |
Nuclear repulsion energy | 94.236131 |
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' | 3208 | 3034 | 2.40 | |||
2 | A' | 3152 | 2980 | 10.83 | |||
3 | A' | 1526 | 1443 | 0.84 | |||
4 | A' | 1487 | 1406 | 1.77 | |||
5 | A' | 1287 | 1217 | 18.63 | |||
6 | A' | 1102 | 1042 | 7.17 | |||
7 | A' | 680 | 643 | 93.23 | |||
8 | A' | 603 | 570 | 2.84 | |||
9 | A' | 310 | 293 | 10.67 | |||
10 | A" | 3321 | 3140 | 2.80 | |||
11 | A" | 3217 | 3042 | 2.00 | |||
12 | A" | 1282 | 1212 | 0.16 | |||
13 | A" | 1085 | 1026 | 0.83 | |||
14 | A" | 788 | 745 | 1.15 | |||
15 | A" | 217 | 205 | 1.44 |
A | B | C |
---|---|---|
1.09032 | 0.19204 | 0.17456 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.474 | 0.806 | 0.000 |
C2 | 0.000 | 0.865 | 0.000 |
Cl3 | 0.709 | -0.825 | 0.000 |
H4 | -2.009 | 0.657 | 0.929 |
H5 | -2.009 | 0.657 | -0.929 |
H6 | 0.403 | 1.342 | -0.890 |
H7 | 0.403 | 1.342 | 0.890 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4756 | 2.7251 | 1.0817 | 1.0817 | 2.1462 | 2.1462 | C2 | 1.4756 | 1.8319 | 2.2227 | 2.2227 | 1.0877 | 1.0877 | Cl3 | 2.7251 | 1.8319 | 3.2316 | 3.2316 | 2.3621 | 2.3621 | H4 | 1.0817 | 2.2227 | 3.2316 | 1.8575 | 3.0977 | 2.5077 | H5 | 1.0817 | 2.2227 | 3.2316 | 1.8575 | 2.5077 | 3.0977 | H6 | 2.1462 | 1.0877 | 2.3621 | 3.0977 | 2.5077 | 1.7805 | H7 | 2.1462 | 1.0877 | 2.3621 | 2.5077 | 3.0977 | 1.7805 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.490 | C1 | C2 | H6 | 112.832 | |
C1 | C2 | H7 | 112.832 | C2 | C1 | H4 | 119.927 | |
C2 | C1 | H5 | 119.927 | Cl3 | C2 | H6 | 105.133 | |
Cl3 | C2 | H7 | 105.133 | H4 | C1 | H5 | 118.320 |