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 | -1448.630551 |
Energy at 298.15K | -1448.631661 |
HF Energy | -1448.048995 |
Nuclear repulsion energy | 315.147694 |
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' | 3270 | 3110 | 10.95 | |||
2 | A' | 1624 | 1545 | 7.63 | |||
3 | A' | 1350 | 1285 | 6.47 | |||
4 | A' | 930 | 885 | 81.72 | |||
5 | A' | 831 | 791 | 90.12 | |||
6 | A' | 628 | 597 | 13.66 | |||
7 | A' | 389 | 370 | 0.06 | |||
8 | A' | 282 | 268 | 0.44 | |||
9 | A' | 178 | 170 | 0.99 | |||
10 | A" | 851 | 809 | 36.45 | |||
11 | A" | 479 | 455 | 4.26 | |||
12 | A" | 211 | 200 | 0.77 |
A | B | C |
---|---|---|
0.12827 | 0.04991 | 0.03593 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.054 | -0.384 | 0.000 |
C2 | 0.000 | 0.444 | 0.000 |
H3 | -2.066 | -0.000 | 0.000 |
Cl4 | -0.916 | -2.111 | 0.000 |
Cl5 | -0.240 | 2.172 | 0.000 |
Cl6 | 1.649 | -0.083 | 0.000 |
C1 | C2 | H3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3404 | 1.0818 | 1.7324 | 2.6821 | 2.7201 | C2 | 1.3404 | 2.1129 | 2.7145 | 1.7439 | 1.7316 | H3 | 1.0818 | 2.1129 | 2.4029 | 2.8378 | 3.7159 | Cl4 | 1.7324 | 2.7145 | 2.4029 | 4.3356 | 3.2706 | Cl5 | 2.6821 | 1.7439 | 2.8378 | 4.3356 | 2.9412 | Cl6 | 2.7201 | 1.7316 | 3.7159 | 3.2706 | 2.9412 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.262 | C1 | C2 | Cl6 | 124.122 | |
C2 | C1 | H3 | 121.092 | C2 | C1 | Cl4 | 123.604 | |
H3 | C1 | Cl4 | 115.304 | Cl5 | C2 | Cl6 | 115.616 |
Electronic state