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 | -375.792324 |
Energy at 298.15K | -375.796467 |
HF Energy | -375.554455 |
Nuclear repulsion energy | 230.835253 |
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 | 3381 | 3381 | 0.00 | |||
2 | Ag | 1751 | 1751 | 0.00 | |||
3 | Ag | 1385 | 1385 | 0.00 | |||
4 | Ag | 1202 | 1202 | 0.00 | |||
5 | Ag | 774 | 774 | 0.00 | |||
6 | Ag | 571 | 571 | 0.00 | |||
7 | Ag | 406 | 406 | 0.00 | |||
8 | Au | 734 | 734 | 292.06 | |||
9 | Au | 473 | 473 | 40.27 | |||
10 | Au | 168 | 168 | 2.96 | |||
11 | Bg | 821 | 821 | 0.00 | |||
12 | Bg | 731 | 731 | 0.00 | |||
13 | Bu | 3383 | 3383 | 175.18 | |||
14 | Bu | 1797 | 1797 | 176.56 | |||
15 | Bu | 1299 | 1299 | 796.08 | |||
16 | Bu | 1184 | 1184 | 58.30 | |||
17 | Bu | 655 | 655 | 20.70 | |||
18 | Bu | 259 | 259 | 65.60 |
A | B | C |
---|---|---|
0.18368 | 0.12830 | 0.07554 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.057 | 0.764 | 0.000 |
C2 | 0.057 | -0.764 | 0.000 |
O3 | 1.153 | 1.369 | 0.000 |
O4 | -1.153 | -1.369 | 0.000 |
O5 | -1.153 | 1.328 | 0.000 |
O6 | 1.153 | -1.328 | 0.000 |
H7 | 1.849 | 0.646 | 0.000 |
H8 | -1.849 | -0.646 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5324 | 1.3524 | 2.3981 | 1.2323 | 2.4163 | 1.9093 | 2.2803 | C2 | 1.5324 | 2.3981 | 1.3524 | 2.4163 | 1.2323 | 2.2803 | 1.9093 | O3 | 1.3524 | 2.3981 | 3.5793 | 2.3059 | 2.6965 | 1.0034 | 3.6152 | O4 | 2.3981 | 1.3524 | 3.5793 | 2.6965 | 2.3059 | 3.6152 | 1.0034 | O5 | 1.2323 | 2.4163 | 2.3059 | 2.6965 | 3.5165 | 3.0779 | 2.0928 | O6 | 2.4163 | 1.2323 | 2.6965 | 2.3059 | 3.5165 | 2.0928 | 3.0779 | H7 | 1.9093 | 2.2803 | 1.0034 | 3.6152 | 3.0779 | 2.0928 | 3.9168 | H8 | 2.2803 | 1.9093 | 3.6152 | 1.0034 | 2.0928 | 3.0779 | 3.9168 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 112.310 | C1 | C2 | O6 | 121.468 | |
C1 | O3 | H7 | 107.351 | C2 | C1 | O3 | 112.310 | |
C2 | C1 | O5 | 121.468 | C2 | O4 | H8 | 107.351 | |
O3 | C1 | O5 | 126.221 | O4 | C2 | O6 | 126.221 |