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 | -229.209014 |
Energy at 298.15K | -229.215722 |
Nuclear repulsion energy | 128.289345 |
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 | 3171 | 3061 | 0.00 | |||
2 | Ag | 3037 | 2931 | 0.00 | |||
3 | Ag | 1549 | 1495 | 0.00 | |||
4 | Ag | 1465 | 1415 | 0.00 | |||
5 | Ag | 1202 | 1160 | 0.00 | |||
6 | Ag | 984 | 950 | 0.00 | |||
7 | Ag | 727 | 702 | 0.00 | |||
8 | Ag | 433 | 418 | 0.00 | |||
9 | Au | 3159 | 3049 | 93.66 | |||
10 | Au | 1500 | 1448 | 13.42 | |||
11 | Au | 1144 | 1104 | 0.28 | |||
12 | Au | 185 | 178 | 5.00 | |||
13 | Au | 34 | 33 | 19.68 | |||
14 | Bg | 3158 | 3048 | 0.00 | |||
15 | Bg | 1501 | 1449 | 0.00 | |||
16 | Bg | 1147 | 1107 | 0.00 | |||
17 | Bg | 225 | 217 | 0.00 | |||
18 | Bu | 3171 | 3061 | 46.00 | |||
19 | Bu | 3035 | 2930 | 75.62 | |||
20 | Bu | 1544 | 1491 | 21.28 | |||
21 | Bu | 1461 | 1410 | 0.45 | |||
22 | Bu | 1142 | 1102 | 0.26 | |||
23 | Bu | 959 | 926 | 63.11 | |||
24 | Bu | 268 | 258 | 20.06 |
A | B | C |
---|---|---|
0.94310 | 0.14116 | 0.12901 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.476 | 0.622 | 0.000 |
O2 | 0.476 | -0.622 | 0.000 |
C3 | 0.476 | 1.762 | 0.000 |
C4 | -0.476 | -1.762 | 0.000 |
H5 | -0.183 | 2.644 | 0.000 |
H6 | 1.100 | 1.733 | 0.906 |
H7 | 1.100 | 1.733 | -0.906 |
H8 | 0.183 | -2.644 | 0.000 |
H9 | -1.100 | -1.733 | 0.906 |
H10 | -1.100 | -1.733 | -0.906 |
O1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.5657 | 1.4849 | 2.3833 | 2.0436 | 2.1311 | 2.1311 | 3.3316 | 2.5995 | 2.5995 | O2 | 1.5657 | 2.3833 | 1.4849 | 3.3316 | 2.5995 | 2.5995 | 2.0436 | 2.1311 | 2.1311 | C3 | 1.4849 | 2.3833 | 3.6495 | 1.1013 | 1.1012 | 1.1012 | 4.4155 | 3.9395 | 3.9395 | C4 | 2.3833 | 1.4849 | 3.6495 | 4.4155 | 3.9395 | 3.9395 | 1.1013 | 1.1012 | 1.1012 | H5 | 2.0436 | 3.3316 | 1.1013 | 4.4155 | 1.8162 | 1.8162 | 5.3009 | 4.5634 | 4.5634 | H6 | 2.1311 | 2.5995 | 1.1012 | 3.9395 | 1.8162 | 1.8129 | 4.5634 | 4.1061 | 4.4885 | H7 | 2.1311 | 2.5995 | 1.1012 | 3.9395 | 1.8162 | 1.8129 | 4.5634 | 4.4885 | 4.1061 | H8 | 3.3316 | 2.0436 | 4.4155 | 1.1013 | 5.3009 | 4.5634 | 4.5634 | 1.8162 | 1.8162 | H9 | 2.5995 | 2.1311 | 3.9395 | 1.1012 | 4.5634 | 4.1061 | 4.4885 | 1.8162 | 1.8129 | H10 | 2.5995 | 2.1311 | 3.9395 | 1.1012 | 4.5634 | 4.4885 | 4.1061 | 1.8162 | 1.8129 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 102.714 | O1 | C3 | H5 | 103.404 | |
O1 | C3 | H6 | 110.103 | O1 | C3 | H7 | 110.103 | |
O2 | O1 | C3 | 102.714 | O2 | C4 | H8 | 103.404 | |
O2 | C4 | H9 | 110.103 | O2 | C4 | H10 | 110.103 | |
H5 | C3 | H6 | 111.097 | H5 | C3 | H7 | 111.097 | |
H6 | C3 | H7 | 110.808 | H8 | C4 | H9 | 111.097 | |
H8 | C4 | H10 | 111.097 | H9 | C4 | H10 | 110.808 |