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 | -276.461587 |
Energy at 298.15K | -276.463868 |
HF Energy | -275.793391 |
Nuclear repulsion energy | 110.855581 |
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 | 3282 | 3119 | 0.00 | |||
2 | Ag | 1765 | 1677 | 0.00 | |||
3 | Ag | 1317 | 1251 | 0.00 | |||
4 | Ag | 1169 | 1111 | 0.00 | |||
5 | Ag | 559 | 531 | 0.00 | |||
6 | Au | 922 | 876 | 77.32 | |||
7 | Au | 346 | 328 | 5.83 | |||
8 | Bg | 805 | 765 | 0.00 | |||
9 | Bu | 3275 | 3112 | 12.20 | |||
10 | Bu | 1315 | 1249 | 26.62 | |||
11 | Bu | 1197 | 1138 | 276.32 | |||
12 | Bu | 316 | 300 | 14.02 |
A | B | C |
---|---|---|
1.91921 | 0.13341 | 0.12474 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.330 | 0.578 | 0.000 |
C2 | 0.330 | -0.578 | 0.000 |
F3 | 0.330 | 1.746 | 0.000 |
F4 | -0.330 | -1.746 | 0.000 |
H5 | -1.410 | 0.669 | 0.000 |
H6 | 1.410 | -0.669 | 0.000 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3318 | 1.3421 | 2.3243 | 1.0832 | 2.1410 | C2 | 1.3318 | 2.3243 | 1.3421 | 2.1410 | 1.0832 | F3 | 1.3421 | 2.3243 | 3.5544 | 2.0467 | 2.6454 | F4 | 2.3243 | 1.3421 | 3.5544 | 2.6454 | 2.0467 | H5 | 1.0832 | 2.1410 | 2.0467 | 2.6454 | 3.1211 | H6 | 2.1410 | 1.0832 | 2.6454 | 2.0467 | 3.1211 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.749 | C1 | C2 | H6 | 124.562 | |
C2 | C1 | F3 | 120.749 | C2 | C1 | H5 | 124.562 | |
F3 | C1 | H5 | 114.689 | F4 | C2 | H6 | 114.689 |