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 | -535.956328 |
Energy at 298.15K | |
HF Energy | -535.853081 |
Nuclear repulsion energy | 94.215843 |
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 | 3264 | 3264 | 5.44 | |||
2 | A | 3146 | 3146 | 8.83 | |||
3 | A | 3103 | 3103 | 11.30 | |||
4 | A | 3032 | 3032 | 12.85 | |||
5 | A | 1572 | 1572 | 4.40 | |||
6 | A | 1555 | 1555 | 10.50 | |||
7 | A | 1484 | 1484 | 7.72 | |||
8 | A | 1344 | 1344 | 37.70 | |||
9 | A | 1131 | 1131 | 4.11 | |||
10 | A | 1068 | 1068 | 6.92 | |||
11 | A | 1053 | 1053 | 19.25 | |||
12 | A | 710 | 710 | 31.09 | |||
13 | A | 380 | 380 | 21.03 | |||
14 | A | 319 | 319 | 24.23 | |||
15 | A | 151 | 151 | 1.37 |
A | B | C |
---|---|---|
1.38976 | 0.18181 | 0.16599 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.452 | 0.608 | -0.065 |
C2 | 1.659 | -0.270 | 0.009 |
Cl3 | -1.121 | -0.129 | 0.005 |
H4 | 0.468 | 1.663 | 0.164 |
H5 | 1.593 | -1.084 | -0.720 |
H6 | 2.556 | 0.318 | -0.202 |
H7 | 1.773 | -0.725 | 1.003 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4946 | 1.7385 | 1.0792 | 2.1439 | 2.1281 | 2.1593 | C2 | 1.4946 | 2.7830 | 2.2758 | 1.0944 | 1.0932 | 1.0994 | Cl3 | 1.7385 | 2.7830 | 2.4000 | 2.9672 | 3.7094 | 3.1181 | H4 | 1.0792 | 2.2758 | 2.4000 | 3.0975 | 2.5103 | 2.8473 | H5 | 2.1439 | 1.0944 | 2.9672 | 3.0975 | 1.7781 | 1.7695 | H6 | 2.1281 | 1.0932 | 3.7094 | 2.5103 | 1.7781 | 1.7755 | H7 | 2.1593 | 1.0994 | 3.1181 | 2.8473 | 1.7695 | 1.7755 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.861 | C1 | C2 | H6 | 109.672 | |
C1 | C2 | H7 | 111.797 | C2 | C1 | Cl3 | 118.624 | |
C2 | C1 | H4 | 123.508 | H5 | C2 | H6 | 108.738 | |
H5 | C2 | H7 | 107.529 | H6 | C2 | H7 | 108.144 |