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 | -1194.578868 |
Energy at 298.15K | -1194.579378 |
HF Energy | -1193.588083 |
Nuclear repulsion energy | 348.151558 |
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 | 1760 | 1706 | 0.00 | |||
2 | Ag | 1186 | 1150 | 0.00 | |||
3 | Ag | 631 | 612 | 0.00 | |||
4 | Ag | 429 | 416 | 0.00 | |||
5 | Ag | 286 | 278 | 0.00 | |||
6 | Au | 358 | 347 | 0.65 | |||
7 | Au | 135 | 131 | 0.34 | |||
8 | Bg | 519 | 503 | 0.00 | |||
9 | Bu | 1205 | 1168 | 273.80 | |||
10 | Bu | 905 | 877 | 167.20 | |||
11 | Bu | 425 | 412 | 3.78 | |||
12 | Bu | 172 | 166 | 2.08 |
A | B | C |
---|---|---|
0.14027 | 0.04985 | 0.03678 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.057 | 0.671 | 0.000 |
C2 | 0.057 | -0.671 | 0.000 |
F3 | -1.268 | 1.256 | 0.000 |
F4 | 1.268 | -1.256 | 0.000 |
Cl5 | 1.268 | 1.750 | 0.000 |
Cl6 | -1.268 | -1.750 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3466 | 1.3445 | 2.3383 | 1.7083 | 2.7064 | C2 | 1.3466 | 2.3383 | 1.3445 | 2.7064 | 1.7083 | F3 | 1.3445 | 2.3383 | 3.5689 | 2.5827 | 3.0057 | F4 | 2.3383 | 1.3445 | 3.5689 | 3.0057 | 2.5827 | Cl5 | 1.7083 | 2.7064 | 2.5827 | 3.0057 | 4.3211 | Cl6 | 2.7064 | 1.7083 | 3.0057 | 2.5827 | 4.3211 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.656 | C1 | C2 | Cl6 | 124.302 | |
C2 | C1 | F3 | 120.656 | C2 | C1 | Cl5 | 124.302 | |
F3 | C1 | Cl5 | 115.042 | F4 | C2 | Cl6 | 115.042 |