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 | -378.109703 |
Energy at 298.15K | -378.113881 |
HF Energy | -377.712867 |
Nuclear repulsion energy | 234.594446 |
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 | 3662 | 3662 | 0.00 | |||
2 | Ag | 1847 | 1847 | 0.00 | |||
3 | Ag | 1475 | 1475 | 0.00 | |||
4 | Ag | 1248 | 1248 | 0.00 | |||
5 | Ag | 837 | 837 | 0.00 | |||
6 | Ag | 573 | 573 | 0.00 | |||
7 | Ag | 415 | 415 | 0.00 | |||
8 | Au | 736 | 736 | 175.55 | |||
9 | Au | 472 | 472 | 47.91 | |||
10 | Au | 133 | 133 | 5.41 | |||
11 | Bg | 845 | 845 | 0.00 | |||
12 | Bg | 731 | 731 | 0.00 | |||
13 | Bu | 3666 | 3666 | 254.06 | |||
14 | Bu | 1871 | 1871 | 361.35 | |||
15 | Bu | 1365 | 1365 | 793.48 | |||
16 | Bu | 1226 | 1226 | 13.94 | |||
17 | Bu | 673 | 673 | 20.78 | |||
18 | Bu | 272 | 272 | 54.11 |
A | B | C |
---|---|---|
0.19313 | 0.12939 | 0.07748 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.054 | 0.766 | 0.000 |
C2 | 0.054 | -0.766 | 0.000 |
O3 | 1.125 | 1.365 | 0.000 |
O4 | -1.125 | -1.365 | 0.000 |
O5 | -1.125 | 1.318 | 0.000 |
O6 | 1.125 | -1.318 | 0.000 |
H7 | 1.788 | 0.651 | 0.000 |
H8 | -1.788 | -0.651 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5352 | 1.3222 | 2.3845 | 1.2053 | 2.3942 | 1.8458 | 2.2396 | C2 | 1.5352 | 2.3845 | 1.3222 | 2.3942 | 1.2053 | 2.2396 | 1.8458 | O3 | 1.3222 | 2.3845 | 3.5371 | 2.2506 | 2.6827 | 0.9744 | 3.5427 | O4 | 2.3845 | 1.3222 | 3.5371 | 2.6827 | 2.2506 | 3.5427 | 0.9744 | O5 | 1.2053 | 2.3942 | 2.2506 | 2.6827 | 3.4659 | 2.9889 | 2.0778 | O6 | 2.3942 | 1.2053 | 2.6827 | 2.2506 | 3.4659 | 2.0778 | 2.9889 | H7 | 1.8458 | 2.2396 | 0.9744 | 3.5427 | 2.9889 | 2.0778 | 3.8065 | H8 | 2.2396 | 1.8458 | 3.5427 | 0.9744 | 2.0778 | 2.9889 | 3.8065 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 112.915 | C1 | C2 | O6 | 121.293 | |
C1 | O3 | H7 | 105.980 | C2 | C1 | O3 | 112.915 | |
C2 | C1 | O5 | 121.293 | C2 | O4 | H8 | 105.980 | |
O3 | C1 | O5 | 125.792 | O4 | C2 | O6 | 125.792 |