Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -377.748976 |
Energy at 298.15K | -377.753182 |
HF Energy | -376.524207 |
Nuclear repulsion energy | 235.152401 |
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 | 3771 | 3521 | 0.00 | |||
2 | Ag | 1919 | 1792 | 0.00 | |||
3 | Ag | 1513 | 1413 | 0.00 | |||
4 | Ag | 1275 | 1191 | 0.00 | |||
5 | Ag | 858 | 801 | 0.00 | |||
6 | Ag | 581 | 543 | 0.00 | |||
7 | Ag | 423 | 395 | 0.00 | |||
8 | Au | 698 | 652 | 192.21 | |||
9 | Au | 485 | 453 | 55.06 | |||
10 | Au | 126 | 118 | 5.91 | |||
11 | Bg | 864 | 806 | 0.00 | |||
12 | Bg | 695 | 649 | 0.00 | |||
13 | Bu | 3775 | 3525 | 270.45 | |||
14 | Bu | 1930 | 1802 | 479.19 | |||
15 | Bu | 1385 | 1293 | 828.43 | |||
16 | Bu | 1249 | 1166 | 16.43 | |||
17 | Bu | 694 | 648 | 24.38 | |||
18 | Bu | 274 | 256 | 52.05 |
A | B | C |
---|---|---|
0.19552 | 0.12889 | 0.07768 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.053 | 0.766 | 0.000 |
C2 | 0.053 | -0.766 | 0.000 |
O3 | 1.118 | 1.374 | 0.000 |
O4 | -1.118 | -1.374 | 0.000 |
O5 | -1.118 | 1.313 | 0.000 |
O6 | 1.118 | -1.313 | 0.000 |
H7 | 1.792 | 0.679 | 0.000 |
H8 | -1.792 | -0.679 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5361 | 1.3194 | 2.3900 | 1.1968 | 2.3862 | 1.8474 | 2.2609 | C2 | 1.5361 | 2.3900 | 1.3194 | 2.3862 | 1.1968 | 2.2609 | 1.8474 | O3 | 1.3194 | 2.3900 | 3.5421 | 2.2369 | 2.6862 | 0.9679 | 3.5611 | O4 | 2.3900 | 1.3194 | 3.5421 | 2.6862 | 2.2369 | 3.5611 | 0.9679 | O5 | 1.1968 | 2.3862 | 2.2369 | 2.6862 | 3.4487 | 2.9783 | 2.1026 | O6 | 2.3862 | 1.1968 | 2.6862 | 2.2369 | 3.4487 | 2.1026 | 2.9783 | H7 | 1.8474 | 2.2609 | 0.9679 | 3.5611 | 2.9783 | 2.1026 | 3.8327 | H8 | 2.2609 | 1.8474 | 3.5611 | 0.9679 | 2.1026 | 2.9783 | 3.8327 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.426 | C1 | C2 | O6 | 121.153 | |
C1 | O3 | H7 | 106.734 | C2 | C1 | O3 | 113.426 | |
C2 | C1 | O5 | 121.153 | C2 | O4 | H8 | 106.734 | |
O3 | C1 | O5 | 125.421 | O4 | C2 | O6 | 125.421 |