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 | -538.395561 |
Energy at 298.15K | -538.399042 |
HF Energy | -538.324192 |
Nuclear repulsion energy | 92.340548 |
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 | 3285 | 3285 | 6.54 | |||
2 | A | 3146 | 3146 | 11.52 | |||
3 | A | 3103 | 3103 | 15.36 | |||
4 | A | 3023 | 3023 | 17.04 | |||
5 | A | 1547 | 1547 | 5.03 | |||
6 | A | 1526 | 1526 | 11.20 | |||
7 | A | 1480 | 1480 | 7.55 | |||
8 | A | 1322 | 1322 | 53.63 | |||
9 | A | 1150 | 1150 | 3.65 | |||
10 | A | 1066 | 1066 | 19.17 | |||
11 | A | 1057 | 1057 | 4.38 | |||
12 | A | 669 | 669 | 37.71 | |||
13 | A | 407 | 407 | 40.23 | |||
14 | A | 325 | 325 | 6.80 | |||
15 | A | 161 | 161 | 0.66 |
A | B | C |
---|---|---|
1.36064 | 0.17354 | 0.15876 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.502 | 0.619 | -0.076 |
C2 | 1.682 | -0.281 | 0.011 |
Cl3 | -1.153 | -0.126 | 0.006 |
H4 | 0.499 | 1.665 | 0.196 |
H5 | 1.611 | -1.102 | -0.710 |
H6 | 2.592 | 0.291 | -0.204 |
H7 | 1.796 | -0.731 | 1.009 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4865 | 1.8164 | 1.0808 | 2.1433 | 2.1194 | 2.1616 | C2 | 1.4865 | 2.8393 | 2.2847 | 1.0953 | 1.0952 | 1.1010 | Cl3 | 1.8164 | 2.8393 | 2.4436 | 3.0173 | 3.7735 | 3.1728 | H4 | 1.0808 | 2.2847 | 2.4436 | 3.1167 | 2.5356 | 2.8431 | H5 | 2.1433 | 1.0953 | 3.0173 | 3.1167 | 1.7769 | 1.7686 | H6 | 2.1194 | 1.0952 | 3.7735 | 2.5356 | 1.7769 | 1.7745 | H7 | 2.1616 | 1.1010 | 3.1728 | 2.8431 | 1.7686 | 1.7745 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.328 | C1 | C2 | H6 | 109.415 | |
C1 | C2 | H7 | 112.462 | C2 | C1 | Cl3 | 118.209 | |
C2 | C1 | H4 | 124.974 | H5 | C2 | H6 | 108.421 | |
H5 | C2 | H7 | 107.270 | H6 | C2 | H7 | 107.798 |