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 | -1188.177460 |
Energy at 298.15K | -1188.177752 |
HF Energy | -1187.619694 |
Nuclear repulsion energy | 337.369804 |
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 | 1770 | 1716 | ||||
2 | Ag | 1156 | 1121 | ||||
3 | Ag | 593 | 575 | ||||
4 | Ag | 377 | 366 | ||||
5 | Ag | 262 | 254 | ||||
6 | Au | 354 | 344 | ||||
7 | Au | 131 | 127 | ||||
8 | Bg | 551 | 534 | ||||
9 | Bu | 1242 | 1204 | ||||
10 | Bu | 763 | 740 | ||||
11 | Bu | 376 | 364 | ||||
12 | Bu | 161 | 156 |
A | B | C |
---|---|---|
0.13212 | 0.04691 | 0.03462 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.096 | 0.658 | 0.000 |
C2 | 0.096 | -0.658 | 0.000 |
F3 | -1.327 | 1.245 | 0.000 |
F4 | 1.327 | -1.245 | 0.000 |
Cl5 | 1.327 | 1.803 | 0.000 |
Cl6 | -1.327 | -1.803 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3302 | 1.3638 | 2.3770 | 1.8267 | 2.7513 | C2 | 1.3302 | 2.3770 | 1.3638 | 2.7513 | 1.8267 | F3 | 1.3638 | 2.3770 | 3.6402 | 2.7124 | 3.0479 | F4 | 2.3770 | 1.3638 | 3.6402 | 3.0479 | 2.7124 | Cl5 | 1.8267 | 2.7513 | 2.7124 | 3.0479 | 4.4770 | Cl6 | 2.7513 | 1.8267 | 3.0479 | 2.7124 | 4.4770 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.848 | C1 | C2 | Cl6 | 120.454 | |
C2 | C1 | F3 | 123.848 | C2 | C1 | Cl5 | 120.454 | |
F3 | C1 | Cl5 | 115.698 | F4 | C2 | Cl6 | 115.698 |