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 | -377.744312 |
Energy at 298.15K | |
HF Energy | -377.502862 |
Nuclear repulsion energy | 229.638587 |
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 | 3547 | 3547 | 0.00 | |||
2 | Ag | 1728 | 1728 | 0.00 | |||
3 | Ag | 1365 | 1365 | 0.00 | |||
4 | Ag | 1210 | 1210 | 0.00 | |||
5 | Ag | 797 | 797 | 0.00 | |||
6 | Ag | 553 | 553 | 0.00 | |||
7 | Ag | 411 | 411 | 0.00 | |||
8 | Au | 676 | 676 | 336.56 | |||
9 | Au | 436 | 436 | 66.64 | |||
10 | Au | 127 | 127 | 6.28 | |||
11 | Bg | 748 | 748 | 0.00 | |||
12 | Bg | 659 | 659 | 0.00 | |||
13 | Bu | 3547 | 3547 | 195.28 | |||
14 | Bu | 1753 | 1753 | 254.78 | |||
15 | Bu | 1260 | 1260 | 802.86 | |||
16 | Bu | 1177 | 1177 | 43.29 | |||
17 | Bu | 649 | 649 | 19.64 | |||
18 | Bu | 266 | 266 | 57.71 |
A | B | C |
---|---|---|
0.18502 | 0.12461 | 0.07446 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.051 | 0.764 | 0.000 |
C2 | 0.051 | -0.764 | 0.000 |
O3 | 1.147 | 1.397 | 0.000 |
O4 | -1.147 | -1.397 | 0.000 |
O5 | -1.147 | 1.339 | 0.000 |
O6 | 1.147 | -1.339 | 0.000 |
H7 | 1.891 | 0.750 | 0.000 |
H8 | -1.891 | -0.750 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5306 | 1.3555 | 2.4226 | 1.2381 | 2.4203 | 1.9420 | 2.3820 | C2 | 1.5306 | 2.4226 | 1.3555 | 2.4203 | 1.2381 | 2.3820 | 1.9420 | O3 | 1.3555 | 2.4226 | 3.6153 | 2.2953 | 2.7360 | 0.9858 | 3.7198 | O4 | 2.4226 | 1.3555 | 3.6153 | 2.7360 | 2.2953 | 3.7198 | 0.9858 | O5 | 1.2381 | 2.4203 | 2.2953 | 2.7360 | 3.5268 | 3.0948 | 2.2170 | O6 | 2.4203 | 1.2381 | 2.7360 | 2.2953 | 3.5268 | 2.2170 | 3.0948 | H7 | 1.9420 | 2.3820 | 0.9858 | 3.7198 | 3.0948 | 2.2170 | 4.0678 | H8 | 2.3820 | 1.9420 | 3.7198 | 0.9858 | 2.2170 | 3.0948 | 4.0678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 114.020 | C1 | C2 | O6 | 121.535 | |
C1 | O3 | H7 | 111.100 | C2 | C1 | O3 | 114.020 | |
C2 | C1 | O5 | 121.535 | C2 | O4 | H8 | 111.100 | |
O3 | C1 | O5 | 124.445 | O4 | C2 | O6 | 124.445 |