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 | -274.610596 |
Energy at 298.15K | -274.612942 |
HF Energy | -274.228026 |
Nuclear repulsion energy | 109.612303 |
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 | 3335 | 3107 | 0.00 | |||
2 | Ag | 1843 | 1717 | 0.00 | |||
3 | Ag | 1379 | 1284 | 0.00 | |||
4 | Ag | 1178 | 1098 | 0.00 | |||
5 | Ag | 559 | 521 | 0.00 | |||
6 | Au | 1016 | 946 | 71.24 | |||
7 | Au | 348 | 324 | 12.00 | |||
8 | Bg | 913 | 850 | 0.00 | |||
9 | Bu | 3329 | 3101 | 5.87 | |||
10 | Bu | 1377 | 1283 | 12.01 | |||
11 | Bu | 1219 | 1135 | 155.08 | |||
12 | Bu | 315 | 294 | 16.44 |
A | B | C |
---|---|---|
1.93558 | 0.12977 | 0.12162 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.333 | 0.568 | 0.000 |
C2 | 0.333 | -0.568 | 0.000 |
F3 | 0.333 | 1.771 | 0.000 |
F4 | -0.333 | -1.771 | 0.000 |
H5 | -1.407 | 0.637 | 0.000 |
H6 | 1.407 | -0.637 | 0.000 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3174 | 1.3752 | 2.3391 | 1.0764 | 2.1172 | C2 | 1.3174 | 2.3391 | 1.3752 | 2.1172 | 1.0764 | F3 | 1.3752 | 2.3391 | 3.6041 | 2.0776 | 2.6366 | F4 | 2.3391 | 1.3752 | 3.6041 | 2.6366 | 2.0776 | H5 | 1.0764 | 2.1172 | 2.0776 | 2.6366 | 3.0898 | H6 | 2.1172 | 1.0764 | 2.6366 | 2.0776 | 3.0898 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.603 | C1 | C2 | H6 | 124.065 | |
C2 | C1 | F3 | 120.603 | C2 | C1 | H5 | 124.065 | |
F3 | C1 | H5 | 115.332 | F4 | C2 | H6 | 115.332 |