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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -538.065818 |
Energy at 298.15K | -538.069470 |
HF Energy | -537.514694 |
Nuclear repulsion energy | 94.574906 |
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' | 3220 | 3032 | 2.43 | |||
2 | A' | 3161 | 2977 | 11.03 | |||
3 | A' | 1537 | 1447 | 1.05 | |||
4 | A' | 1494 | 1406 | 1.82 | |||
5 | A' | 1296 | 1220 | 18.34 | |||
6 | A' | 1113 | 1048 | 6.94 | |||
7 | A' | 687 | 647 | 90.15 | |||
8 | A' | 608 | 572 | 4.10 | |||
9 | A' | 312 | 294 | 10.90 | |||
10 | A" | 3333 | 3138 | 2.77 | |||
11 | A" | 3226 | 3037 | 2.03 | |||
12 | A" | 1296 | 1220 | 0.15 | |||
13 | A" | 1094 | 1030 | 0.86 | |||
14 | A" | 794 | 747 | 1.19 | |||
15 | A" | 223 | 210 | 1.50 |
A | B | C |
---|---|---|
1.09475 | 0.19371 | 0.17599 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.471 | 0.799 | 0.000 |
C2 | 0.000 | 0.860 | 0.000 |
Cl3 | 0.708 | -0.819 | 0.000 |
H4 | -2.004 | 0.645 | 0.927 |
H5 | -2.004 | 0.645 | -0.927 |
H6 | 0.399 | 1.342 | -0.888 |
H7 | 0.399 | 1.342 | 0.888 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4722 | 2.7140 | 1.0799 | 1.0799 | 2.1402 | 2.1402 | C2 | 1.4722 | 1.8228 | 2.2180 | 2.2180 | 1.0857 | 1.0857 | Cl3 | 2.7140 | 1.8228 | 3.2178 | 3.2178 | 2.3564 | 2.3564 | H4 | 1.0799 | 2.2180 | 3.2178 | 1.8534 | 3.0905 | 2.5022 | H5 | 1.0799 | 2.2180 | 3.2178 | 1.8534 | 2.5022 | 3.0905 | H6 | 2.1402 | 1.0857 | 2.3564 | 3.0905 | 2.5022 | 1.7751 | H7 | 2.1402 | 1.0857 | 2.3564 | 2.5022 | 3.0905 | 1.7751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.455 | C1 | C2 | H6 | 112.709 | |
C1 | C2 | H7 | 112.709 | C2 | C1 | H4 | 119.918 | |
C2 | C1 | H5 | 119.918 | Cl3 | C2 | H6 | 105.402 | |
Cl3 | C2 | H7 | 105.402 | H4 | C1 | H5 | 118.215 |