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 | -1034.461429 |
Energy at 298.15K | -1034.462549 |
HF Energy | -1033.705032 |
Nuclear repulsion energy | 238.520654 |
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' | 3475 | 3475 | 57.19 | |||
2 | A' | 3164 | 3164 | 0.70 | |||
3 | A' | 2209 | 2209 | 12.78 | |||
4 | A' | 1277 | 1277 | 29.97 | |||
5 | A' | 1016 | 1016 | 42.15 | |||
6 | A' | 717 | 717 | 33.64 | |||
7 | A' | 642 | 642 | 23.13 | |||
8 | A' | 453 | 453 | 3.31 | |||
9 | A' | 275 | 275 | 0.35 | |||
10 | A' | 194 | 194 | 2.37 | |||
11 | A" | 1231 | 1231 | 20.60 | |||
12 | A" | 781 | 781 | 151.21 | |||
13 | A" | 650 | 650 | 17.99 | |||
14 | A" | 452 | 452 | 0.46 | |||
15 | A" | 143 | 143 | 1.14 |
A | B | C |
---|---|---|
0.10551 | 0.09734 | 0.05287 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.687 | 2.000 | 0.000 |
C2 | -0.751 | 1.215 | 0.000 |
C3 | 0.395 | 0.302 | 0.000 |
Cl4 | 0.395 | -0.725 | 1.478 |
Cl5 | 0.395 | -0.725 | -1.478 |
H6 | -2.518 | 2.682 | 0.000 |
H7 | 1.344 | 0.849 | 0.000 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2212 | 2.6868 | 3.7341 | 3.7341 | 1.0749 | 3.2423 | C2 | 1.2212 | 1.4658 | 2.6946 | 2.6946 | 2.2961 | 2.1272 | C3 | 2.6868 | 1.4658 | 1.7992 | 1.7992 | 3.7617 | 1.0953 | Cl4 | 3.7341 | 2.6946 | 1.7992 | 2.9555 | 4.7196 | 2.3579 | Cl5 | 3.7341 | 2.6946 | 1.7992 | 2.9555 | 4.7196 | 2.3579 | H6 | 1.0749 | 2.2961 | 3.7617 | 4.7196 | 4.7196 | 4.2750 | H7 | 3.2423 | 2.1272 | 1.0953 | 2.3579 | 2.3579 | 4.2750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.545 | C2 | C1 | H6 | 179.363 | |
C2 | C3 | Cl4 | 110.826 | C2 | C3 | Cl5 | 110.826 | |
C2 | C3 | H7 | 111.497 | Cl4 | C3 | Cl5 | 110.433 | |
Cl4 | C3 | H7 | 106.548 | Cl5 | C3 | H7 | 106.548 |