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 | -997.907220 |
Energy at 298.15K | -997.911990 |
HF Energy | -997.130562 |
Nuclear repulsion energy | 209.120344 |
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' | 3183 | 2996 | 7.37 | |||
2 | A' | 3161 | 2975 | 1.82 | |||
3 | A' | 3074 | 2894 | 7.11 | |||
4 | A' | 1504 | 1415 | 7.07 | |||
5 | A' | 1433 | 1349 | 6.99 | |||
6 | A' | 1334 | 1256 | 10.75 | |||
7 | A' | 1125 | 1059 | 3.52 | |||
8 | A' | 1011 | 951 | 10.42 | |||
9 | A' | 669 | 630 | 10.36 | |||
10 | A' | 410 | 386 | 3.43 | |||
11 | A' | 280 | 263 | 1.03 | |||
12 | A" | 3156 | 2971 | 8.93 | |||
13 | A" | 1507 | 1418 | 1.12 | |||
14 | A" | 1281 | 1205 | 36.29 | |||
15 | A" | 1093 | 1029 | 33.68 | |||
16 | A" | 743 | 699 | 88.41 | |||
17 | A" | 321 | 302 | 0.49 | |||
18 | A" | 271 | 255 | 0.06 |
A | B | C |
---|---|---|
0.21556 | 0.10636 | 0.07551 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.212 | 0.499 | 0.000 |
C2 | -0.976 | 1.434 | 0.000 |
H3 | 1.154 | 1.033 | 0.000 |
Cl4 | 0.212 | -0.518 | 1.465 |
Cl5 | 0.212 | -0.518 | -1.465 |
H6 | -1.902 | 0.864 | 0.000 |
H7 | -0.945 | 2.063 | 0.888 |
H8 | -0.945 | 2.063 | -0.888 |
C1 | C2 | H3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5118 | 1.0829 | 1.7836 | 1.7836 | 2.1456 | 2.1390 | 2.1390 | C2 | 1.5118 | 2.1676 | 2.7147 | 2.7147 | 1.0878 | 1.0890 | 1.0890 | H3 | 1.0829 | 2.1676 | 2.3325 | 2.3325 | 3.0612 | 2.5017 | 2.5017 | Cl4 | 1.7836 | 2.7147 | 2.3325 | 2.9297 | 2.9200 | 2.8875 | 3.6799 | Cl5 | 1.7836 | 2.7147 | 2.3325 | 2.9297 | 2.9200 | 3.6799 | 2.8875 | H6 | 2.1456 | 1.0878 | 3.0612 | 2.9200 | 2.9200 | 1.7731 | 1.7731 | H7 | 2.1390 | 1.0890 | 2.5017 | 2.8875 | 3.6799 | 1.7731 | 1.7764 | H8 | 2.1390 | 1.0890 | 2.5017 | 3.6799 | 2.8875 | 1.7731 | 1.7764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.178 | C1 | C2 | H7 | 109.587 | |
C1 | C2 | H8 | 109.587 | C2 | C1 | H3 | 112.258 | |
C2 | C1 | Cl4 | 110.658 | C2 | C1 | Cl5 | 110.658 | |
H3 | C1 | Cl4 | 106.339 | H3 | C1 | Cl5 | 106.339 | |
Cl4 | C1 | Cl5 | 110.429 | H6 | C2 | H7 | 109.084 | |
H6 | C2 | H8 | 109.084 | H7 | C2 | H8 | 109.302 |