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 | -28.100869 |
Energy at 298.15K | -28.104539 |
HF Energy | -27.901254 |
Nuclear repulsion energy | 36.611511 |
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' | 3117 | 3042 | 7.44 | |||
2 | A' | 3075 | 3001 | 22.67 | |||
3 | A' | 1519 | 1483 | 0.47 | |||
4 | A' | 1490 | 1454 | 4.06 | |||
5 | A' | 1319 | 1287 | 29.72 | |||
6 | A' | 1084 | 1058 | 13.86 | |||
7 | A' | 703 | 687 | 109.11 | |||
8 | A' | 554 | 541 | 36.78 | |||
9 | A' | 301 | 294 | 11.93 | |||
10 | A" | 3252 | 3173 | 15.63 | |||
11 | A" | 3171 | 3095 | 7.50 | |||
12 | A" | 1291 | 1260 | 0.03 | |||
13 | A" | 1086 | 1060 | 0.97 | |||
14 | A" | 792 | 773 | 1.35 | |||
15 | A" | 256 | 250 | 2.12 |
A | B | C |
---|---|---|
1.04485 | 0.17554 | 0.16008 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.497 | 0.888 | 0.000 |
C2 | 0.000 | 0.923 | 0.000 |
Cl3 | 0.719 | -0.889 | 0.000 |
H4 | -2.040 | 0.760 | 0.937 |
H5 | -2.040 | 0.760 | -0.937 |
H6 | 0.422 | 1.367 | -0.907 |
H7 | 0.422 | 1.367 | 0.907 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4972 | 2.8403 | 1.0908 | 1.0908 | 2.1762 | 2.1762 | C2 | 1.4972 | 1.9495 | 2.2507 | 2.2507 | 1.0949 | 1.0949 | Cl3 | 2.8403 | 1.9495 | 3.3475 | 3.3475 | 2.4501 | 2.4501 | H4 | 1.0908 | 2.2507 | 3.3475 | 1.8746 | 3.1358 | 2.5362 | H5 | 1.0908 | 2.2507 | 3.3475 | 1.8746 | 2.5362 | 3.1358 | H6 | 2.1762 | 1.0949 | 2.4501 | 3.1358 | 2.5362 | 1.8144 | H7 | 2.1762 | 1.0949 | 2.4501 | 2.5362 | 3.1358 | 1.8144 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.298 | C1 | C2 | H6 | 113.270 | |
C1 | C2 | H7 | 113.270 | C2 | C1 | H4 | 120.021 | |
C2 | C1 | H5 | 120.021 | Cl3 | C2 | H6 | 103.596 | |
Cl3 | C2 | H7 | 103.596 | H4 | C1 | H5 | 118.476 |