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 | -276.324577 |
Energy at 298.15K | -276.326844 |
HF Energy | -275.719794 |
Nuclear repulsion energy | 110.530834 |
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 | 3313 | 3121 | 0.00 | |||
2 | Ag | 1787 | 1684 | 0.00 | |||
3 | Ag | 1330 | 1253 | 0.00 | |||
4 | Ag | 1177 | 1109 | 0.00 | |||
5 | Ag | 557 | 525 | 0.00 | |||
6 | Au | 927 | 874 | 59.80 | |||
7 | Au | 346 | 326 | 6.67 | |||
8 | Bg | 797 | 751 | 0.00 | |||
9 | Bu | 3304 | 3113 | 10.06 | |||
10 | Bu | 1334 | 1257 | 27.37 | |||
11 | Bu | 1205 | 1136 | 242.33 | |||
12 | Bu | 313 | 295 | 13.44 |
A | B | C |
---|---|---|
1.89848 | 0.13293 | 0.12423 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.336 | 0.573 | 0.000 |
C2 | 0.336 | -0.573 | 0.000 |
F3 | 0.336 | 1.746 | 0.000 |
F4 | -0.336 | -1.746 | 0.000 |
H5 | -1.414 | 0.666 | 0.000 |
H6 | 1.414 | -0.666 | 0.000 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3284 | 1.3523 | 2.3194 | 1.0821 | 2.1442 | C2 | 1.3284 | 2.3194 | 1.3523 | 2.1442 | 1.0821 | F3 | 1.3523 | 2.3194 | 3.5569 | 2.0567 | 2.6424 | F4 | 2.3194 | 1.3523 | 3.5569 | 2.6424 | 2.0567 | H5 | 1.0821 | 2.1442 | 2.0567 | 2.6424 | 3.1261 | H6 | 2.1442 | 1.0821 | 2.6424 | 2.0567 | 3.1261 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.812 | C1 | C2 | H6 | 125.327 | |
C2 | C1 | F3 | 119.812 | C2 | C1 | H5 | 125.327 | |
F3 | C1 | H5 | 114.861 | F4 | C2 | H6 | 114.861 |