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 | -1194.409509 |
Energy at 298.15K | -1194.410095 |
HF Energy | -1193.517714 |
Nuclear repulsion energy | 349.563440 |
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 | 1826 | 1699 | 0.00 | |||
2 | Ag | 1249 | 1162 | 0.00 | |||
3 | Ag | 654 | 608 | 0.00 | |||
4 | Ag | 439 | 409 | 0.00 | |||
5 | Ag | 297 | 276 | 0.00 | |||
6 | Au | 365 | 340 | 1.77 | |||
7 | Au | 135 | 126 | 0.44 | |||
8 | Bg | 547 | 509 | 0.00 | |||
9 | Bu | 1256 | 1169 | 298.98 | |||
10 | Bu | 925 | 860 | 167.66 | |||
11 | Bu | 436 | 405 | 5.29 | |||
12 | Bu | 180 | 168 | 2.61 |
A | B | C |
---|---|---|
0.14262 | 0.05000 | 0.03702 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.052 | 0.664 | 0.000 |
C2 | 0.052 | -0.664 | 0.000 |
F3 | -1.259 | 1.246 | 0.000 |
F4 | 1.259 | -1.246 | 0.000 |
Cl5 | 1.259 | 1.751 | 0.000 |
Cl6 | -1.259 | -1.751 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3325 | 1.3402 | 2.3172 | 1.7033 | 2.7005 | C2 | 1.3325 | 2.3172 | 1.3402 | 2.7005 | 1.7033 | F3 | 1.3402 | 2.3172 | 3.5433 | 2.5686 | 2.9977 | F4 | 2.3172 | 1.3402 | 3.5433 | 2.9977 | 2.5686 | Cl5 | 1.7033 | 2.7005 | 2.5686 | 2.9977 | 4.3142 | Cl6 | 2.7005 | 1.7033 | 2.9977 | 2.5686 | 4.3142 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.216 | C1 | C2 | Cl6 | 125.188 | |
C2 | C1 | F3 | 120.216 | C2 | C1 | Cl5 | 125.188 | |
F3 | C1 | Cl5 | 114.596 | F4 | C2 | Cl6 | 114.596 |