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 | -276.310377 |
Energy at 298.15K | -276.312638 |
HF Energy | -275.719545 |
Nuclear repulsion energy | 110.418047 |
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 | 3124 | 0.00 | |||
2 | Ag | 1784 | 1682 | 0.00 | |||
3 | Ag | 1329 | 1253 | 0.00 | |||
4 | Ag | 1175 | 1108 | 0.00 | |||
5 | Ag | 556 | 525 | 0.00 | |||
6 | Au | 924 | 871 | 59.96 | |||
7 | Au | 345 | 325 | 6.72 | |||
8 | Bg | 791 | 746 | 0.00 | |||
9 | Bu | 3304 | 3116 | 9.92 | |||
10 | Bu | 1333 | 1257 | 26.66 | |||
11 | Bu | 1202 | 1134 | 242.48 | |||
12 | Bu | 313 | 295 | 13.50 |
A | B | C |
---|---|---|
1.89242 | 0.13271 | 0.12401 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.333 | 0.577 | 0.000 |
C2 | 0.333 | -0.577 | 0.000 |
F3 | 0.333 | 1.751 | 0.000 |
F4 | -0.333 | -1.751 | 0.000 |
H5 | -1.414 | 0.667 | 0.000 |
H6 | 1.414 | -0.667 | 0.000 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3326 | 1.3504 | 2.3283 | 1.0840 | 2.1447 | C2 | 1.3326 | 2.3283 | 1.3504 | 2.1447 | 1.0840 | F3 | 1.3504 | 2.3283 | 3.5655 | 2.0558 | 2.6490 | F4 | 2.3283 | 1.3504 | 3.5655 | 2.6490 | 2.0558 | H5 | 1.0840 | 2.1447 | 2.0558 | 2.6490 | 3.1263 | H6 | 2.1447 | 1.0840 | 2.6490 | 2.0558 | 3.1263 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.408 | C1 | C2 | H6 | 124.797 | |
C2 | C1 | F3 | 120.408 | C2 | C1 | H5 | 124.797 | |
F3 | C1 | H5 | 114.795 | F4 | C2 | H6 | 114.795 |