Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -1194.576940 |
Energy at 298.15K | -1194.577538 |
HF Energy | -1193.625127 |
Nuclear repulsion energy | 350.681887 |
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 | 1680 | 0.00 | |||
2 | Ag | 1230 | 1168 | 0.00 | |||
3 | Ag | 649 | 617 | 0.00 | |||
4 | Ag | 438 | 416 | 0.00 | |||
5 | Ag | 298 | 283 | 0.00 | |||
6 | Au | 373 | 354 | 0.83 | |||
7 | Au | 137 | 130 | 0.34 | |||
8 | Bg | 548 | 521 | 0.00 | |||
9 | Bu | 1255 | 1192 | 311.27 | |||
10 | Bu | 916 | 871 | 185.11 | |||
11 | Bu | 438 | 416 | 3.43 | |||
12 | Bu | 183 | 173 | 2.56 |
A | B | C |
---|---|---|
0.14217 | 0.05061 | 0.03733 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.064 | 0.666 | 0.000 |
C2 | 0.064 | -0.666 | 0.000 |
F3 | -1.260 | 1.244 | 0.000 |
F4 | 1.260 | -1.244 | 0.000 |
Cl5 | 1.260 | 1.736 | 0.000 |
Cl6 | -1.260 | -1.736 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3391 | 1.3281 | 2.3240 | 1.7016 | 2.6839 | C2 | 1.3391 | 2.3240 | 1.3281 | 2.6839 | 1.7016 | F3 | 1.3281 | 2.3240 | 3.5407 | 2.5671 | 2.9800 | F4 | 2.3240 | 1.3281 | 3.5407 | 2.9800 | 2.5671 | Cl5 | 1.7016 | 2.6839 | 2.5671 | 2.9800 | 4.2901 | Cl6 | 2.6839 | 1.7016 | 2.9800 | 2.5671 | 4.2901 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.223 | C1 | C2 | Cl6 | 123.492 | |
C2 | C1 | F3 | 121.223 | C2 | C1 | Cl5 | 123.492 | |
F3 | C1 | Cl5 | 115.285 | F4 | C2 | Cl6 | 115.285 |