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 | -43.232819 |
Energy at 298.15K | -43.237622 |
HF Energy | -42.683656 |
Nuclear repulsion energy | 65.053757 |
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' | 3203 | 3052 | 11.56 | |||
2 | A' | 3177 | 3027 | 2.58 | |||
3 | A' | 3083 | 2937 | 8.19 | |||
4 | A' | 1520 | 1448 | 8.47 | |||
5 | A' | 1453 | 1385 | 11.63 | |||
6 | A' | 1336 | 1273 | 16.24 | |||
7 | A' | 1133 | 1080 | 3.77 | |||
8 | A' | 1010 | 963 | 12.09 | |||
9 | A' | 676 | 644 | 12.10 | |||
10 | A' | 412 | 393 | 4.69 | |||
11 | A' | 281 | 268 | 1.29 | |||
12 | A" | 3187 | 3037 | 9.76 | |||
13 | A" | 1518 | 1447 | 2.17 | |||
14 | A" | 1304 | 1242 | 48.97 | |||
15 | A" | 1097 | 1045 | 35.69 | |||
16 | A" | 752 | 716 | 102.51 | |||
17 | A" | 329 | 314 | 0.37 | |||
18 | A" | 293 | 280 | 0.09 |
A | B | C |
---|---|---|
0.21293 | 0.10487 | 0.07454 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.550 | 0.000 |
C2 | -1.475 | 0.934 | 0.000 |
H3 | 0.659 | 1.419 | 0.000 |
Cl4 | 0.402 | -0.394 | 1.476 |
Cl5 | 0.402 | -0.394 | -1.476 |
H6 | -2.094 | 0.035 | 0.000 |
H7 | -1.696 | 1.525 | 0.893 |
H8 | -1.696 | 1.525 | -0.893 |
C1 | C2 | H3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5238 | 1.0906 | 1.7975 | 1.7975 | 2.1570 | 2.1505 | 2.1505 | C2 | 1.5238 | 2.1880 | 2.7321 | 2.7321 | 1.0923 | 1.0939 | 1.0939 | H3 | 1.0906 | 2.1880 | 2.3521 | 2.3521 | 3.0819 | 2.5208 | 2.5208 | Cl4 | 1.7975 | 2.7321 | 2.3521 | 2.9511 | 2.9317 | 2.9027 | 3.7012 | Cl5 | 1.7975 | 2.7321 | 2.3521 | 2.9511 | 2.9317 | 3.7012 | 2.9027 | H6 | 2.1570 | 1.0923 | 3.0819 | 2.9317 | 2.9317 | 1.7829 | 1.7829 | H7 | 2.1505 | 1.0939 | 2.5208 | 2.9027 | 3.7012 | 1.7829 | 1.7869 | H8 | 2.1505 | 1.0939 | 2.5208 | 3.7012 | 2.9027 | 1.7829 | 1.7869 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.983 | C1 | C2 | H7 | 109.383 | |
C1 | C2 | H8 | 109.383 | C2 | C1 | H3 | 112.576 | |
C2 | C1 | Cl4 | 110.422 | C2 | C1 | Cl5 | 110.422 | |
H3 | C1 | Cl4 | 106.472 | H3 | C1 | Cl5 | 106.472 | |
Cl4 | C1 | Cl5 | 110.342 | H6 | C2 | H7 | 109.277 | |
H6 | C2 | H8 | 109.277 | H7 | C2 | H8 | 109.524 |
Electronic state