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 | -537.922640 |
Energy at 298.15K | -537.926290 |
HF Energy | -537.509734 |
Nuclear repulsion energy | 95.189569 |
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 | 3323 | 3105 | 9.26 | |||
2 | A | 3240 | 3027 | 8.90 | |||
3 | A | 3196 | 2986 | 12.71 | |||
4 | A | 3105 | 2901 | 14.39 | |||
5 | A | 1548 | 1447 | 2.36 | |||
6 | A | 1530 | 1430 | 7.53 | |||
7 | A | 1469 | 1373 | 6.52 | |||
8 | A | 1373 | 1283 | 41.44 | |||
9 | A | 1163 | 1087 | 3.70 | |||
10 | A | 1084 | 1013 | 19.97 | |||
11 | A | 1047 | 978 | 0.43 | |||
12 | A | 774 | 724 | 26.14 | |||
13 | A | 477 | 445 | 28.62 | |||
14 | A | 345 | 322 | 2.77 | |||
15 | A | 184 | 172 | 0.32 |
A | B | C |
---|---|---|
1.41450 | 0.18583 | 0.16980 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.442 | 0.602 | -0.084 |
C2 | 1.641 | -0.266 | 0.011 |
Cl3 | -1.108 | -0.128 | 0.007 |
H4 | 0.460 | 1.637 | 0.212 |
H5 | 1.571 | -1.102 | -0.681 |
H6 | 2.531 | 0.311 | -0.228 |
H7 | 1.766 | -0.680 | 1.015 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4830 | 1.7156 | 1.0772 | 2.1292 | 2.1139 | 2.1456 | C2 | 1.4830 | 2.7522 | 2.2491 | 1.0879 | 1.0874 | 1.0930 | Cl3 | 1.7156 | 2.7522 | 2.3697 | 2.9323 | 3.6727 | 3.0950 | H4 | 1.0772 | 2.2491 | 2.3697 | 3.0882 | 2.4986 | 2.7785 | H5 | 2.1292 | 1.0879 | 2.9323 | 3.0882 | 1.7675 | 1.7592 | H6 | 2.1139 | 1.0874 | 3.6727 | 2.4986 | 1.7675 | 1.7642 | H7 | 2.1456 | 1.0930 | 3.0950 | 2.7785 | 1.7592 | 1.7642 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.893 | C1 | C2 | H6 | 109.692 | |
C1 | C2 | H7 | 111.902 | C2 | C1 | Cl3 | 118.553 | |
C2 | C1 | H4 | 122.115 | H5 | C2 | H6 | 108.689 | |
H5 | C2 | H7 | 107.539 | H6 | C2 | H7 | 108.017 |