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 | -1196.046738 |
Energy at 298.15K | -1196.050275 |
HF Energy | -1194.883052 |
Nuclear repulsion energy | 377.489226 |
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' | 3163 | 3024 | ||||
2 | A' | 3150 | 3011 | ||||
3 | A' | 1453 | 1389 | ||||
4 | A' | 1281 | 1225 | ||||
5 | A' | 1155 | 1104 | ||||
6 | A' | 1087 | 1039 | ||||
7 | A' | 805 | 769 | ||||
8 | A' | 582 | 557 | ||||
9 | A' | 406 | 388 | ||||
10 | A' | 347 | 331 | ||||
11 | A' | 252 | 241 | ||||
12 | A" | 1405 | 1343 | ||||
13 | A" | 1277 | 1221 | ||||
14 | A" | 1142 | 1092 | ||||
15 | A" | 840 | 803 | ||||
16 | A" | 401 | 383 | ||||
17 | A" | 181 | 173 | ||||
18 | A" | 79 | 75 |
A | B | C |
---|---|---|
0.08199 | 0.07030 | 0.03919 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.413 | -0.230 | 0.000 |
C2 | -0.353 | 1.091 | 0.000 |
H3 | 1.488 | -0.060 | 0.000 |
H4 | -1.428 | 0.921 | 0.000 |
Cl5 | -0.008 | -1.139 | 1.477 |
Cl6 | -0.008 | -1.139 | -1.477 |
F7 | -0.008 | 1.817 | 1.092 |
F8 | -0.008 | 1.817 | -1.092 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5273 | 1.0884 | 2.1712 | 1.7850 | 1.7850 | 2.3582 | 2.3582 | C2 | 1.5273 | 2.1712 | 1.0884 | 2.6973 | 2.6973 | 1.3562 | 1.3562 | H3 | 1.0884 | 2.1712 | 3.0765 | 2.3634 | 2.3634 | 2.6369 | 2.6369 | H4 | 2.1712 | 1.0884 | 3.0765 | 2.9055 | 2.9055 | 2.0033 | 2.0033 | Cl5 | 1.7850 | 2.6973 | 2.3634 | 2.9055 | 2.9549 | 2.9811 | 3.9169 | Cl6 | 1.7850 | 2.6973 | 2.3634 | 2.9055 | 2.9549 | 3.9169 | 2.9811 | F7 | 2.3582 | 1.3562 | 2.6369 | 2.0033 | 2.9811 | 3.9169 | 2.1846 | F8 | 2.3582 | 1.3562 | 2.6369 | 2.0033 | 3.9169 | 2.9811 | 2.1846 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.106 | C1 | C2 | F7 | 109.594 | |
C1 | C2 | F8 | 109.594 | C2 | C1 | H3 | 111.106 | |
C2 | C1 | Cl5 | 108.794 | C2 | C1 | Cl6 | 108.794 | |
H3 | C1 | Cl5 | 108.220 | H3 | C1 | Cl6 | 108.220 | |
H4 | C2 | F7 | 109.584 | H4 | C2 | F8 | 109.584 | |
Cl5 | C1 | Cl6 | 111.725 | F7 | C2 | F8 | 107.298 |