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 | -1034.898708 |
Energy at 298.15K | -1034.899933 |
HF Energy | -1033.775852 |
Nuclear repulsion energy | 242.141748 |
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' | 3497 | 3347 | 67.58 | |||
2 | A' | 3178 | 3042 | 1.34 | |||
3 | A' | 2156 | 2063 | 15.31 | |||
4 | A' | 1291 | 1236 | 26.09 | |||
5 | A' | 1031 | 986 | 42.63 | |||
6 | A' | 732 | 700 | 28.99 | |||
7 | A' | 674 | 645 | 26.99 | |||
8 | A' | 471 | 451 | 4.17 | |||
9 | A' | 276 | 264 | 0.31 | |||
10 | A' | 209 | 200 | 2.74 | |||
11 | A" | 1236 | 1183 | 16.03 | |||
12 | A" | 797 | 763 | 147.93 | |||
13 | A" | 675 | 646 | 24.60 | |||
14 | A" | 474 | 453 | 0.59 | |||
15 | A" | 151 | 144 | 1.01 |
A | B | C |
---|---|---|
0.10848 | 0.10062 | 0.05453 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.669 | 1.962 | 0.000 |
C2 | -0.737 | 1.192 | 0.000 |
C3 | 0.390 | 0.299 | 0.000 |
Cl4 | 0.390 | -0.711 | 1.457 |
Cl5 | 0.390 | -0.711 | -1.457 |
H6 | -2.492 | 2.628 | 0.000 |
H7 | 1.328 | 0.837 | 0.000 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2083 | 2.6465 | 3.6750 | 3.6750 | 1.0595 | 3.2008 | C2 | 1.2083 | 1.4383 | 2.6490 | 2.6490 | 2.2678 | 2.0951 | C3 | 2.6465 | 1.4383 | 1.7729 | 1.7729 | 3.7060 | 1.0814 | Cl4 | 3.6750 | 2.6490 | 1.7729 | 2.9143 | 4.6458 | 2.3238 | Cl5 | 3.6750 | 2.6490 | 1.7729 | 2.9143 | 4.6458 | 2.3238 | H6 | 1.0595 | 2.2678 | 3.7060 | 4.6458 | 4.6458 | 4.2192 | H7 | 3.2008 | 2.0951 | 1.0814 | 2.3238 | 2.3238 | 4.2192 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.891 | C2 | C1 | H6 | 179.473 | |
C2 | C3 | Cl4 | 110.732 | C2 | C3 | Cl5 | 110.732 | |
C2 | C3 | H7 | 111.721 | Cl4 | C3 | Cl5 | 110.552 | |
Cl4 | C3 | H7 | 106.473 | Cl5 | C3 | H7 | 106.473 |