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 | -1193.911121 |
Energy at 298.15K | -1193.911298 |
HF Energy | -1193.393730 |
Nuclear repulsion energy | 334.631517 |
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 | 1693 | 1634 | 0.00 | |||
2 | Ag | 1074 | 1037 | 0.00 | |||
3 | Ag | 569 | 550 | 0.00 | |||
4 | Ag | 385 | 371 | 0.00 | |||
5 | Ag | 265 | 256 | 0.00 | |||
6 | Au | 332 | 320 | 2.89 | |||
7 | Au | 126 | 121 | 0.69 | |||
8 | Bg | 482 | 465 | 0.00 | |||
9 | Bu | 1091 | 1053 | 225.47 | |||
10 | Bu | 797 | 769 | 118.40 | |||
11 | Bu | 378 | 365 | 6.11 | |||
12 | Bu | 164 | 158 | 3.23 |
A | B | C |
---|---|---|
0.13080 | 0.04588 | 0.03397 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.055 | 0.676 | 0.000 |
C2 | 0.055 | -0.676 | 0.000 |
F3 | -1.321 | 1.291 | 0.000 |
F4 | 1.321 | -1.291 | 0.000 |
Cl5 | 1.321 | 1.828 | 0.000 |
Cl6 | -1.321 | -1.828 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3570 | 1.4068 | 2.4004 | 1.7941 | 2.8058 | C2 | 1.3570 | 2.4004 | 1.4068 | 2.8058 | 1.7941 | F3 | 1.4068 | 2.4004 | 3.6934 | 2.6952 | 3.1188 | F4 | 2.4004 | 1.4068 | 3.6934 | 3.1188 | 2.6952 | Cl5 | 1.7941 | 2.8058 | 2.6952 | 3.1188 | 4.5101 | Cl6 | 2.8058 | 1.7941 | 3.1188 | 2.6952 | 4.5101 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.563 | C1 | C2 | Cl6 | 125.274 | |
C2 | C1 | F3 | 120.563 | C2 | C1 | Cl5 | 125.274 | |
F3 | C1 | Cl5 | 114.163 | F4 | C2 | Cl6 | 114.163 |