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 | -229.473771 |
Energy at 298.15K | -229.480779 |
Nuclear repulsion energy | 133.938005 |
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 | 3208 | 3011 | 0.00 | |||
2 | Ag | 3099 | 2909 | 0.00 | |||
3 | Ag | 1578 | 1481 | 0.00 | |||
4 | Ag | 1511 | 1418 | 0.00 | |||
5 | Ag | 1307 | 1227 | 0.00 | |||
6 | Ag | 1141 | 1070 | 0.00 | |||
7 | Ag | 880 | 826 | 0.00 | |||
8 | Ag | 503 | 472 | 0.00 | |||
9 | Au | 3178 | 2982 | 75.73 | |||
10 | Au | 1527 | 1433 | 8.59 | |||
11 | Au | 1208 | 1134 | 2.02 | |||
12 | Au | 215 | 202 | 3.42 | |||
13 | Au | 9 | 9 | 12.78 | |||
14 | Bg | 3177 | 2982 | 0.00 | |||
15 | Bg | 1527 | 1433 | 0.00 | |||
16 | Bg | 1214 | 1139 | 0.00 | |||
17 | Bg | 269 | 253 | 0.00 | |||
18 | Bu | 3208 | 3011 | 33.39 | |||
19 | Bu | 3097 | 2907 | 65.83 | |||
20 | Bu | 1572 | 1475 | 18.74 | |||
21 | Bu | 1503 | 1410 | 7.31 | |||
22 | Bu | 1210 | 1136 | 9.21 | |||
23 | Bu | 1113 | 1045 | 107.46 | |||
24 | Bu | 315 | 295 | 12.88 |
A | B | C |
---|---|---|
1.04556 | 0.15404 | 0.14156 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.442 | 0.579 | 0.000 |
O2 | 0.442 | -0.579 | 0.000 |
C3 | 0.442 | 1.684 | 0.000 |
C4 | -0.442 | -1.684 | 0.000 |
H5 | -0.208 | 2.562 | 0.000 |
H6 | 1.070 | 1.680 | 0.896 |
H7 | 1.070 | 1.680 | -0.896 |
H8 | 0.208 | -2.562 | 0.000 |
H9 | -1.070 | -1.680 | 0.896 |
H10 | -1.070 | -1.680 | -0.896 |
O1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4570 | 1.4161 | 2.2631 | 1.9971 | 2.0750 | 2.0750 | 3.2074 | 2.5102 | 2.5102 | O2 | 1.4570 | 2.2631 | 1.4161 | 3.2074 | 2.5102 | 2.5102 | 1.9971 | 2.0750 | 2.0750 | C3 | 1.4161 | 2.2631 | 3.4829 | 1.0923 | 1.0945 | 1.0945 | 4.2529 | 3.7964 | 3.7964 | C4 | 2.2631 | 1.4161 | 3.4829 | 4.2529 | 3.7964 | 3.7964 | 1.0923 | 1.0945 | 1.0945 | H5 | 1.9971 | 3.2074 | 1.0923 | 4.2529 | 1.7931 | 1.7931 | 5.1410 | 4.4210 | 4.4210 | H6 | 2.0750 | 2.5102 | 1.0945 | 3.7964 | 1.7931 | 1.7928 | 4.4210 | 3.9845 | 4.3693 | H7 | 2.0750 | 2.5102 | 1.0945 | 3.7964 | 1.7931 | 1.7928 | 4.4210 | 4.3693 | 3.9845 | H8 | 3.2074 | 1.9971 | 4.2529 | 1.0923 | 5.1410 | 4.4210 | 4.4210 | 1.7931 | 1.7931 | H9 | 2.5102 | 2.0750 | 3.7964 | 1.0945 | 4.4210 | 3.9845 | 4.3693 | 1.7931 | 1.7928 | H10 | 2.5102 | 2.0750 | 3.7964 | 1.0945 | 4.4210 | 4.3693 | 3.9845 | 1.7931 | 1.7928 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 103.932 | O1 | C3 | H5 | 104.798 | |
O1 | C3 | H6 | 110.832 | O1 | C3 | H7 | 110.832 | |
O2 | O1 | C3 | 103.932 | O2 | C4 | H8 | 104.798 | |
O2 | C4 | H9 | 110.832 | O2 | C4 | H10 | 110.832 | |
H5 | C3 | H6 | 110.156 | H5 | C3 | H7 | 110.156 | |
H6 | C3 | H7 | 109.965 | H8 | C4 | H9 | 110.156 | |
H8 | C4 | H10 | 110.156 | H9 | C4 | H10 | 109.965 |