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 | -1915.721418 |
Energy at 298.15K | |
HF Energy | -1914.892574 |
Nuclear repulsion energy | 531.296482 |
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' | 3137 | 2988 | 5.54 | 92.40 | 0.07 | 0.13 |
2 | A' | 1456 | 1387 | 5.69 | 7.47 | 0.75 | 0.86 |
3 | A' | 1314 | 1251 | 10.19 | 2.34 | 0.74 | 0.85 |
4 | A' | 1106 | 1053 | 13.87 | 1.61 | 0.29 | 0.45 |
5 | A' | 855 | 814 | 39.66 | 14.52 | 0.46 | 0.63 |
6 | A' | 790 | 752 | 118.66 | 0.99 | 0.05 | 0.09 |
7 | A' | 564 | 538 | 18.20 | 7.70 | 0.10 | 0.18 |
8 | A' | 392 | 373 | 1.64 | 8.41 | 0.18 | 0.30 |
9 | A' | 317 | 302 | 1.00 | 3.96 | 0.75 | 0.86 |
10 | A' | 247 | 235 | 0.06 | 3.53 | 0.70 | 0.83 |
11 | A' | 156 | 148 | 0.58 | 0.64 | 0.67 | 0.80 |
12 | A" | 3219 | 3066 | 0.00 | 57.77 | 0.75 | 0.86 |
13 | A" | 1232 | 1173 | 10.28 | 4.15 | 0.75 | 0.86 |
14 | A" | 987 | 941 | 55.29 | 1.98 | 0.75 | 0.86 |
15 | A" | 753 | 717 | 86.25 | 4.00 | 0.75 | 0.86 |
16 | A" | 343 | 327 | 0.71 | 3.04 | 0.75 | 0.86 |
17 | A" | 252 | 240 | 0.75 | 2.12 | 0.75 | 0.86 |
18 | A" | 117 | 111 | 1.02 | 1.39 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.06142 | 0.03629 | 0.03432 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.270 | 0.285 | 0.000 |
C2 | -1.262 | 0.368 | 0.000 |
Cl3 | -2.052 | -1.222 | 0.000 |
Cl4 | 0.862 | 1.979 | 0.000 |
Cl5 | 0.862 | -0.547 | 1.459 |
Cl6 | 0.862 | -0.547 | -1.459 |
H7 | -1.575 | 0.915 | 0.901 |
H8 | -1.575 | 0.915 | -0.901 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5339 | 2.7680 | 1.7949 | 1.7811 | 1.7811 | 2.1476 | 2.1476 | C2 | 1.5339 | 1.7756 | 2.6663 | 2.7348 | 2.7348 | 1.0999 | 1.0999 | Cl3 | 2.7680 | 1.7756 | 4.3292 | 3.3286 | 3.3286 | 2.3684 | 2.3684 | Cl4 | 1.7949 | 2.6663 | 4.3292 | 2.9171 | 2.9171 | 2.8079 | 2.8079 | Cl5 | 1.7811 | 2.7348 | 3.3286 | 2.9171 | 2.9184 | 2.8965 | 3.6946 | Cl6 | 1.7811 | 2.7348 | 3.3286 | 2.9171 | 2.9184 | 3.6946 | 2.8965 | H7 | 2.1476 | 1.0999 | 2.3684 | 2.8079 | 2.8965 | 3.6946 | 1.8026 | H8 | 2.1476 | 1.0999 | 2.3684 | 2.8079 | 3.6946 | 2.8965 | 1.8026 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 113.318 | C1 | C2 | H7 | 108.116 | |
C1 | C2 | H8 | 108.116 | C2 | C1 | Cl4 | 106.181 | |
C2 | C1 | Cl5 | 110.950 | C2 | C1 | Cl6 | 110.950 | |
Cl3 | C2 | H7 | 108.612 | Cl3 | C2 | H8 | 108.612 | |
Cl4 | C1 | Cl5 | 109.323 | Cl4 | C1 | Cl6 | 109.323 | |
Cl5 | C1 | Cl6 | 110.021 | H7 | C2 | H8 | 110.048 |