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 | -229.576389 |
Energy at 298.15K | -229.583637 |
HF Energy | -228.920476 |
Nuclear repulsion energy | 130.426656 |
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 | 3834 | 3597 | 0.00 | |||
2 | Ag | 3075 | 2885 | 0.00 | |||
3 | Ag | 1592 | 1494 | 0.00 | |||
4 | Ag | 1551 | 1455 | 0.00 | |||
5 | Ag | 1343 | 1260 | 0.00 | |||
6 | Ag | 1143 | 1072 | 0.00 | |||
7 | Ag | 1035 | 971 | 0.00 | |||
8 | Ag | 493 | 462 | 0.00 | |||
9 | Au | 3134 | 2940 | 104.52 | |||
10 | Au | 1266 | 1188 | 3.04 | |||
11 | Au | 859 | 806 | 3.80 | |||
12 | Au | 269 | 253 | 281.73 | |||
13 | Au | 137 | 129 | 24.80 | |||
14 | Bg | 3109 | 2917 | 0.00 | |||
15 | Bg | 1345 | 1262 | 0.00 | |||
16 | Bg | 1204 | 1130 | 0.00 | |||
17 | Bg | 265 | 248 | 0.00 | |||
18 | Bu | 3835 | 3598 | 55.51 | |||
19 | Bu | 3079 | 2889 | 86.76 | |||
20 | Bu | 1601 | 1502 | 6.26 | |||
21 | Bu | 1458 | 1368 | 15.78 | |||
22 | Bu | 1234 | 1158 | 132.67 | |||
23 | Bu | 1131 | 1062 | 180.86 | |||
24 | Bu | 304 | 285 | 24.47 |
A | B | C |
---|---|---|
1.01389 | 0.13444 | 0.12428 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.437 | 0.618 | 0.000 |
C2 | -0.437 | -0.618 | 0.000 |
O3 | 0.437 | -1.735 | 0.000 |
O4 | -0.437 | 1.735 | 0.000 |
H5 | -0.094 | -2.541 | 0.000 |
H6 | 0.094 | 2.541 | 0.000 |
H7 | -1.083 | -0.593 | 0.889 |
H8 | -1.083 | -0.593 | -0.889 |
H9 | 1.083 | 0.593 | 0.889 |
H10 | 1.083 | 0.593 | -0.889 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5134 | 2.3522 | 1.4185 | 3.2029 | 1.9537 | 2.1369 | 2.1369 | 1.0989 | 1.0989 | C2 | 1.5134 | 1.4185 | 2.3522 | 1.9537 | 3.2029 | 1.0989 | 1.0989 | 2.1369 | 2.1369 | O3 | 2.3522 | 1.4185 | 3.5777 | 0.9656 | 4.2893 | 2.0983 | 2.0983 | 2.5741 | 2.5741 | O4 | 1.4185 | 2.3522 | 3.5777 | 4.2893 | 0.9656 | 2.5741 | 2.5741 | 2.0983 | 2.0983 | H5 | 3.2029 | 1.9537 | 0.9656 | 4.2893 | 5.0853 | 2.3581 | 2.3581 | 3.4638 | 3.4638 | H6 | 1.9537 | 3.2029 | 4.2893 | 0.9656 | 5.0853 | 3.4638 | 3.4638 | 2.3581 | 2.3581 | H7 | 2.1369 | 1.0989 | 2.0983 | 2.5741 | 2.3581 | 3.4638 | 1.7780 | 2.4691 | 3.0426 | H8 | 2.1369 | 1.0989 | 2.0983 | 2.5741 | 2.3581 | 3.4638 | 1.7780 | 3.0426 | 2.4691 | H9 | 1.0989 | 2.1369 | 2.5741 | 2.0983 | 3.4638 | 2.3581 | 2.4691 | 3.0426 | 1.7780 | H10 | 1.0989 | 2.1369 | 2.5741 | 2.0983 | 3.4638 | 2.3581 | 3.0426 | 2.4691 | 1.7780 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.651 | C1 | C2 | H7 | 108.741 | |
C1 | C2 | H8 | 108.741 | C1 | O4 | H6 | 108.564 | |
C2 | C1 | O4 | 106.651 | C2 | C1 | H9 | 108.741 | |
C2 | C1 | H10 | 108.741 | C2 | O3 | H5 | 108.564 | |
O3 | C2 | H7 | 112.302 | O3 | C2 | H8 | 112.302 | |
O4 | C1 | H9 | 112.302 | O4 | C1 | H10 | 112.302 | |
H7 | C2 | H8 | 108.002 | H9 | C1 | H10 | 108.002 |