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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -614.009553 |
Energy at 298.15K | -614.015470 |
HF Energy | -613.080581 |
Nuclear repulsion energy | 159.745582 |
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' | 3867 | 3723 | ||||
2 | A' | 3121 | 3005 | ||||
3 | A' | 3042 | 2930 | ||||
4 | A' | 1545 | 1488 | ||||
5 | A' | 1510 | 1454 | ||||
6 | A' | 1468 | 1413 | ||||
7 | A' | 1310 | 1262 | ||||
8 | A' | 1245 | 1198 | ||||
9 | A' | 1084 | 1043 | ||||
10 | A' | 1046 | 1007 | ||||
11 | A' | 795 | 766 | ||||
12 | A' | 392 | 378 | ||||
13 | A' | 247 | 238 | ||||
14 | A" | 3168 | 3050 | ||||
15 | A" | 3071 | 2957 | ||||
16 | A" | 1320 | 1271 | ||||
17 | A" | 1224 | 1179 | ||||
18 | A" | 1071 | 1031 | ||||
19 | A" | 806 | 776 | ||||
20 | A" | 215 | 207 | ||||
21 | A" | 134 | 129 |
A | B | C |
---|---|---|
0.98905 | 0.08234 | 0.07825 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.961 | -0.553 | 0.000 |
C2 | 0.000 | 0.611 | 0.000 |
Cl3 | -1.682 | 0.006 | 0.000 |
O4 | 2.261 | 0.017 | 0.000 |
H5 | 0.785 | -1.165 | 0.885 |
H6 | 0.785 | -1.165 | -0.885 |
H7 | 0.135 | 1.220 | 0.886 |
H8 | 0.135 | 1.220 | -0.886 |
H9 | 2.898 | -0.701 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5094 | 2.7017 | 1.4198 | 1.0907 | 1.0907 | 2.1470 | 2.1470 | 1.9421 | C2 | 1.5094 | 1.7874 | 2.3381 | 2.1339 | 2.1339 | 1.0833 | 1.0833 | 3.1809 | Cl3 | 2.7017 | 1.7874 | 3.9435 | 2.8707 | 2.8707 | 2.3578 | 2.3578 | 4.6340 | O4 | 1.4198 | 2.3381 | 3.9435 | 2.0886 | 2.0886 | 2.5985 | 2.5985 | 0.9596 | H5 | 1.0907 | 2.1339 | 2.8707 | 2.0886 | 1.7704 | 2.4718 | 3.0407 | 2.3374 | H6 | 1.0907 | 2.1339 | 2.8707 | 2.0886 | 1.7704 | 3.0407 | 2.4718 | 2.3374 | H7 | 2.1470 | 1.0833 | 2.3578 | 2.5985 | 2.4718 | 3.0407 | 1.7714 | 3.4794 | H8 | 2.1470 | 1.0833 | 2.3578 | 2.5985 | 3.0407 | 2.4718 | 1.7714 | 3.4794 | H9 | 1.9421 | 3.1809 | 4.6340 | 0.9596 | 2.3374 | 2.3374 | 3.4794 | 3.4794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 109.782 | C1 | C2 | H7 | 110.732 | |
C1 | C2 | H8 | 110.732 | C1 | O4 | H9 | 107.852 | |
C2 | C1 | O4 | 105.878 | C2 | C1 | H5 | 109.254 | |
C2 | C1 | H6 | 109.254 | Cl3 | C2 | H7 | 107.907 | |
Cl3 | C2 | H8 | 107.907 | O4 | C1 | H5 | 111.938 | |
O4 | C1 | H6 | 111.938 | H5 | C1 | H6 | 108.509 | |
H7 | C2 | H8 | 109.694 |