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 | -1194.494926 |
Energy at 298.15K | -1194.495523 |
HF Energy | -1193.564336 |
Nuclear repulsion energy | 348.422395 |
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 | 1819 | 1723 | 0.00 | |||
2 | Ag | 1250 | 1184 | 0.00 | |||
3 | Ag | 647 | 613 | 0.00 | |||
4 | Ag | 433 | 410 | 0.00 | |||
5 | Ag | 293 | 278 | 0.00 | |||
6 | Au | 380 | 360 | 1.60 | |||
7 | Au | 138 | 130 | 0.19 | |||
8 | Bg | 556 | 527 | 0.00 | |||
9 | Bu | 1268 | 1201 | 300.54 | |||
10 | Bu | 901 | 854 | 168.37 | |||
11 | Bu | 429 | 407 | 3.54 | |||
12 | Bu | 179 | 169 | 2.44 |
A | B | C |
---|---|---|
0.14116 | 0.04978 | 0.03680 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.068 | 0.667 | 0.000 |
C2 | 0.068 | -0.667 | 0.000 |
F3 | -1.266 | 1.247 | 0.000 |
F4 | 1.266 | -1.247 | 0.000 |
Cl5 | 1.266 | 1.754 | 0.000 |
Cl6 | -1.266 | -1.754 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3412 | 1.3312 | 2.3330 | 1.7202 | 2.7017 | C2 | 1.3412 | 2.3330 | 1.3312 | 2.7017 | 1.7202 | F3 | 1.3312 | 2.3330 | 3.5540 | 2.5818 | 3.0014 | F4 | 2.3330 | 1.3312 | 3.5540 | 3.0014 | 2.5818 | Cl5 | 1.7202 | 2.7017 | 2.5818 | 3.0014 | 4.3264 | Cl6 | 2.7017 | 1.7202 | 3.0014 | 2.5818 | 4.3264 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.610 | C1 | C2 | Cl6 | 123.411 | |
C2 | C1 | F3 | 121.610 | C2 | C1 | Cl5 | 123.411 | |
F3 | C1 | Cl5 | 114.979 | F4 | C2 | Cl6 | 114.979 |