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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -1194.460187 |
Energy at 298.15K | -1194.460677 |
HF Energy | -1193.504254 |
Nuclear repulsion energy | 348.531940 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1768 | 1700 | ||||
2 | Ag | 1229 | 1182 | ||||
3 | Ag | 636 | 612 | ||||
4 | Ag | 429 | 412 | ||||
5 | Ag | 292 | 280 | ||||
6 | Au | 362 | 348 | ||||
7 | Au | 135 | 129 | ||||
8 | Bg | 509 | 490 | ||||
9 | Bu | 1247 | 1199 | ||||
10 | Bu | 901 | 867 | ||||
11 | Bu | 428 | 411 | ||||
12 | Bu | 177 | 170 |
A | B | C |
---|---|---|
0.14064 | 0.04998 | 0.03687 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.058 | 0.668 | 0.000 |
C2 | 0.058 | -0.668 | 0.000 |
F3 | -1.268 | 1.249 | 0.000 |
F4 | 1.268 | -1.249 | 0.000 |
Cl5 | 1.268 | 1.747 | 0.000 |
Cl6 | -1.268 | -1.747 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3411 | 1.3424 | 2.3313 | 1.7099 | 2.7013 | C2 | 1.3411 | 2.3313 | 1.3424 | 2.7013 | 1.7099 | F3 | 1.3424 | 2.3313 | 3.5603 | 2.5849 | 2.9963 | F4 | 2.3313 | 1.3424 | 3.5603 | 2.9963 | 2.5849 | Cl5 | 1.7099 | 2.7013 | 2.5849 | 2.9963 | 4.3178 | Cl6 | 2.7013 | 1.7099 | 2.9963 | 2.5849 | 4.3178 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.634 | C1 | C2 | Cl6 | 124.152 | |
C2 | C1 | F3 | 120.634 | C2 | C1 | Cl5 | 124.152 | |
F3 | C1 | Cl5 | 115.214 | F4 | C2 | Cl6 | 115.214 |