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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -535.092786 |
Energy at 298.15K | -535.096467 |
HF Energy | -534.885513 |
Nuclear repulsion energy | 91.130151 |
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' | 3214 | 3068 | 2.34 | |||
2 | A' | 3181 | 3037 | 6.16 | |||
3 | A' | 1581 | 1509 | 2.10 | |||
4 | A' | 1556 | 1485 | 4.24 | |||
5 | A' | 1278 | 1220 | 18.69 | |||
6 | A' | 1077 | 1028 | 13.51 | |||
7 | A' | 681 | 650 | 97.48 | |||
8 | A' | 542 | 518 | 63.39 | |||
9 | A' | 306 | 292 | 12.97 | |||
10 | A" | 3328 | 3176 | 3.98 | |||
11 | A" | 3256 | 3108 | 0.74 | |||
12 | A" | 1322 | 1262 | 0.06 | |||
13 | A" | 1083 | 1033 | 0.28 | |||
14 | A" | 819 | 782 | 3.44 | |||
15 | A" | 280 | 267 | 1.15 |
A | B | C |
---|---|---|
1.04224 | 0.17732 | 0.16133 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.466 | 0.897 | 0.000 |
C2 | 0.000 | 0.945 | 0.000 |
Cl3 | 0.702 | -0.900 | 0.000 |
H4 | -2.004 | 0.762 | 0.929 |
H5 | -2.004 | 0.762 | -0.929 |
H6 | 0.438 | 1.365 | -0.901 |
H7 | 0.438 | 1.365 | 0.901 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4668 | 2.8158 | 1.0822 | 1.0822 | 2.1582 | 2.1582 | C2 | 1.4668 | 1.9741 | 2.2165 | 2.2165 | 1.0868 | 1.0868 | Cl3 | 2.8158 | 1.9741 | 3.3087 | 3.3087 | 2.4525 | 2.4525 | H4 | 1.0822 | 2.2165 | 3.3087 | 1.8584 | 3.1111 | 2.5158 | H5 | 1.0822 | 2.2165 | 3.3087 | 1.8584 | 2.5158 | 3.1111 | H6 | 2.1582 | 1.0868 | 2.4525 | 3.1111 | 2.5158 | 1.8024 | H7 | 2.1582 | 1.0868 | 2.4525 | 2.5158 | 3.1111 | 1.8024 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 108.948 | C1 | C2 | H6 | 114.559 | |
C1 | C2 | H7 | 114.559 | C2 | C1 | H4 | 120.064 | |
C2 | C1 | H5 | 120.064 | Cl3 | C2 | H6 | 102.614 | |
Cl3 | C2 | H7 | 102.614 | H4 | C1 | H5 | 118.334 |