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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -537.903947 |
Energy at 298.15K | -537.907546 |
HF Energy | -537.503025 |
Nuclear repulsion energy | 94.724833 |
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 | 3292 | 3089 | 8.13 | |||
2 | A | 3192 | 2996 | 10.16 | |||
3 | A | 3152 | 2959 | 13.30 | |||
4 | A | 3075 | 2886 | 14.66 | |||
5 | A | 1547 | 1452 | 3.40 | |||
6 | A | 1528 | 1434 | 8.93 | |||
7 | A | 1476 | 1385 | 7.73 | |||
8 | A | 1369 | 1285 | 39.08 | |||
9 | A | 1161 | 1089 | 2.33 | |||
10 | A | 1085 | 1018 | 19.34 | |||
11 | A | 1050 | 986 | 0.63 | |||
12 | A | 767 | 720 | 25.29 | |||
13 | A | 454 | 427 | 29.85 | |||
14 | A | 340 | 319 | 4.12 | |||
15 | A | 174 | 163 | 0.45 |
A | B | C |
---|---|---|
1.40257 | 0.18397 | 0.16811 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.445 | 0.603 | -0.080 |
C2 | 1.649 | -0.267 | 0.011 |
Cl3 | -1.113 | -0.129 | 0.007 |
H4 | 0.460 | 1.648 | 0.202 |
H5 | 1.583 | -1.099 | -0.696 |
H6 | 2.544 | 0.318 | -0.220 |
H7 | 1.770 | -0.695 | 1.016 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4889 | 1.7239 | 1.0824 | 2.1388 | 2.1229 | 2.1549 | C2 | 1.4889 | 2.7661 | 2.2630 | 1.0941 | 1.0937 | 1.0990 | Cl3 | 1.7239 | 2.7661 | 2.3816 | 2.9507 | 3.6914 | 3.1073 | H4 | 1.0824 | 2.2630 | 2.3816 | 3.1013 | 2.5081 | 2.8054 | H5 | 2.1388 | 1.0941 | 2.9507 | 3.1013 | 1.7775 | 1.7699 | H6 | 2.1229 | 1.0937 | 3.6914 | 2.5081 | 1.7775 | 1.7751 | H7 | 2.1549 | 1.0990 | 3.1073 | 2.8054 | 1.7699 | 1.7751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.860 | C1 | C2 | H6 | 109.625 | |
C1 | C2 | H7 | 111.860 | C2 | C1 | Cl3 | 118.665 | |
C2 | C1 | H4 | 122.509 | H5 | C2 | H6 | 108.679 | |
H5 | C2 | H7 | 107.611 | H6 | C2 | H7 | 108.104 |