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 | -1034.387536 |
Energy at 298.15K | -1034.388726 |
HF Energy | -1033.696319 |
Nuclear repulsion energy | 214.740183 |
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' | 3146 | 2982 | 9.99 | |||
2 | A' | 2403 | 2278 | 65.29 | |||
3 | A' | 1483 | 1406 | 1.35 | |||
4 | A' | 1317 | 1248 | 52.29 | |||
5 | A' | 1136 | 1077 | 0.15 | |||
6 | A' | 763 | 723 | 51.19 | |||
7 | A' | 640 | 607 | 20.96 | |||
8 | A' | 441 | 418 | 0.02 | |||
9 | A' | 292 | 277 | 0.89 | |||
10 | A' | 97 | 92 | 0.96 | |||
11 | A" | 3205 | 3038 | 1.09 | |||
12 | A" | 1215 | 1152 | 0.53 | |||
13 | A" | 927 | 879 | 0.15 | |||
14 | A" | 370 | 350 | 0.40 | |||
15 | A" | 188 | 178 | 5.96 |
A | B | C |
---|---|---|
0.55578 | 0.03119 | 0.02970 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.180 | 0.215 | 0.000 |
C2 | 0.000 | 0.502 | 0.000 |
C3 | -1.417 | 0.885 | 0.000 |
Cl4 | 2.789 | -0.189 | 0.000 |
Cl5 | -2.510 | -0.549 | 0.000 |
H6 | -1.659 | 1.475 | 0.895 |
H7 | -1.659 | 1.475 | -0.895 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2143 | 2.6820 | 1.6592 | 3.7687 | 3.2321 | 3.2321 | C2 | 1.2143 | 1.4679 | 2.8735 | 2.7215 | 2.1212 | 2.1212 | C3 | 2.6820 | 1.4679 | 4.3412 | 1.8033 | 1.0990 | 1.0990 | Cl4 | 1.6592 | 2.8735 | 4.3412 | 5.3115 | 4.8327 | 4.8327 | Cl5 | 3.7687 | 2.7215 | 1.8033 | 5.3115 | 2.3716 | 2.3716 | H6 | 3.2321 | 2.1212 | 1.0990 | 4.8327 | 2.3716 | 1.7898 | H7 | 3.2321 | 2.1212 | 1.0990 | 4.8327 | 2.3716 | 1.7898 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.524 | C2 | C1 | Cl4 | 179.526 | |
C2 | C3 | Cl5 | 112.194 | C2 | C3 | H6 | 110.635 | |
C2 | C3 | H7 | 110.635 | Cl5 | C3 | H6 | 107.092 | |
Cl5 | C3 | H7 | 107.092 | H6 | C3 | H7 | 109.039 |