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 | -1513.130914 |
Energy at 298.15K | -1513.131953 |
HF Energy | -1512.909768 |
Nuclear repulsion energy | 415.669671 |
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' | 3345 | 2974 | 8.24 | |||
2 | A' | 1723 | 1532 | 35.71 | |||
3 | A' | 1445 | 1285 | 32.20 | |||
4 | A' | 1084 | 963 | 17.93 | |||
5 | A' | 977 | 869 | 72.21 | |||
6 | A' | 639 | 568 | 45.08 | |||
7 | A' | 457 | 406 | 1.10 | |||
8 | A' | 306 | 272 | 10.01 | |||
9 | A' | 256 | 227 | 2.79 | |||
10 | A' | 178 | 158 | 0.65 | |||
11 | A" | 1003 | 891 | 82.30 | |||
12 | A" | 855 | 760 | 32.90 | |||
13 | A" | 298 | 265 | 0.00 | |||
14 | A" | 221 | 196 | 2.90 | |||
15 | A" | 66 | 58 | 3.40 |
A | B | C |
---|---|---|
0.05814 | 0.05032 | 0.04640 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.077 | 0.042 | 0.000 |
C2 | 0.979 | -1.293 | 0.000 |
O3 | 0.491 | -2.448 | 0.000 |
Cl4 | -1.709 | -0.399 | 0.000 |
Cl5 | 0.491 | 1.027 | 1.508 |
Cl6 | 0.491 | 1.027 | -1.508 |
H7 | 2.072 | -1.043 | 0.000 |
C1 | C2 | O3 | Cl4 | Cl5 | Cl6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.6110 | 2.5247 | 1.8397 | 1.8483 | 1.8483 | 2.2709 | C2 | 1.6110 | 1.2538 | 2.8319 | 2.8099 | 2.8099 | 1.1215 | O3 | 2.5247 | 1.2538 | 3.0063 | 3.7886 | 3.7886 | 2.1148 | Cl4 | 1.8397 | 2.8319 | 3.0063 | 3.0248 | 3.0248 | 3.8350 | Cl5 | 1.8483 | 2.8099 | 3.7886 | 3.0248 | 3.0167 | 3.0100 | Cl6 | 1.8483 | 2.8099 | 3.7886 | 3.0248 | 3.0167 | 3.0100 | H7 | 2.2709 | 1.1215 | 2.1148 | 3.8350 | 3.0100 | 3.0100 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 123.113 | C1 | C2 | H7 | 111.149 | |
C2 | C1 | Cl4 | 110.128 | C2 | C1 | Cl5 | 108.441 | |
C2 | C1 | Cl6 | 108.441 | O3 | C2 | H7 | 125.739 | |
Cl4 | C1 | Cl5 | 110.201 | Cl4 | C1 | Cl6 | 110.201 | |
Cl5 | C1 | Cl6 | 109.386 |