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 | -46.087269 |
Energy at 298.15K | -46.094035 |
Nuclear repulsion energy | 75.604112 |
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 | 3124 | 3049 | 0.00 | |||
2 | Ag | 2984 | 2912 | 0.00 | |||
3 | Ag | 1539 | 1502 | 0.00 | |||
4 | Ag | 1465 | 1429 | 0.00 | |||
5 | Ag | 1206 | 1177 | 0.00 | |||
6 | Ag | 988 | 964 | 0.00 | |||
7 | Ag | 730 | 712 | 0.00 | |||
8 | Ag | 435 | 425 | 0.00 | |||
9 | Au | 3109 | 3035 | 90.21 | |||
10 | Au | 1482 | 1446 | 10.57 | |||
11 | Au | 1144 | 1116 | 1.74 | |||
12 | Au | 184 | 180 | 5.02 | |||
13 | Au | 41 | 40 | 18.13 | |||
14 | Bg | 3109 | 3034 | 0.00 | |||
15 | Bg | 1483 | 1447 | 0.00 | |||
16 | Bg | 1148 | 1120 | 0.00 | |||
17 | Bg | 228 | 222 | 0.00 | |||
18 | Bu | 3124 | 3049 | 42.67 | |||
19 | Bu | 2982 | 2911 | 75.19 | |||
20 | Bu | 1535 | 1498 | 19.44 | |||
21 | Bu | 1462 | 1427 | 1.93 | |||
22 | Bu | 1142 | 1115 | 1.06 | |||
23 | Bu | 966 | 943 | 71.60 | |||
24 | Bu | 267 | 261 | 18.16 |
A | B | C |
---|---|---|
0.94520 | 0.14120 | 0.12908 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.475 | 0.622 | 0.000 |
O2 | 0.475 | -0.622 | 0.000 |
C3 | 0.475 | 1.762 | 0.000 |
C4 | -0.475 | -1.762 | 0.000 |
H5 | -0.186 | 2.641 | 0.000 |
H6 | 1.098 | 1.732 | 0.906 |
H7 | 1.098 | 1.732 | -0.906 |
H8 | 0.186 | -2.641 | 0.000 |
H9 | -1.098 | -1.732 | 0.906 |
H10 | -1.098 | -1.732 | -0.906 |
O1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.5649 | 1.4846 | 2.3837 | 2.0397 | 2.1279 | 2.1279 | 3.3286 | 2.5978 | 2.5978 | O2 | 1.5649 | 2.3837 | 1.4846 | 3.3286 | 2.5978 | 2.5978 | 2.0397 | 2.1279 | 2.1279 | C3 | 1.4846 | 2.3837 | 3.6500 | 1.0995 | 1.0999 | 1.0999 | 4.4123 | 3.9375 | 3.9375 | C4 | 2.3837 | 1.4846 | 3.6500 | 4.4123 | 3.9375 | 3.9375 | 1.0995 | 1.0999 | 1.0999 | H5 | 2.0397 | 3.3286 | 1.0995 | 4.4123 | 1.8150 | 1.8150 | 5.2944 | 4.5578 | 4.5578 | H6 | 2.1279 | 2.5978 | 1.0999 | 3.9375 | 1.8150 | 1.8127 | 4.5578 | 4.1010 | 4.4838 | H7 | 2.1279 | 2.5978 | 1.0999 | 3.9375 | 1.8150 | 1.8127 | 4.5578 | 4.4838 | 4.1010 | H8 | 3.3286 | 2.0397 | 4.4123 | 1.0995 | 5.2944 | 4.5578 | 4.5578 | 1.8150 | 1.8150 | H9 | 2.5978 | 2.1279 | 3.9375 | 1.0999 | 4.5578 | 4.1010 | 4.4838 | 1.8150 | 1.8127 | H10 | 2.5978 | 2.1279 | 3.9375 | 1.0999 | 4.5578 | 4.4838 | 4.1010 | 1.8150 | 1.8127 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 102.797 | O1 | C3 | H5 | 103.238 | |
O1 | C3 | H6 | 109.954 | O1 | C3 | H7 | 109.954 | |
O2 | O1 | C3 | 102.797 | O2 | C4 | H8 | 103.238 | |
O2 | C4 | H9 | 109.954 | O2 | C4 | H10 | 109.954 | |
H5 | C3 | H6 | 111.221 | H5 | C3 | H7 | 111.221 | |
H6 | C3 | H7 | 110.991 | H8 | C4 | H9 | 111.221 | |
H8 | C4 | H10 | 111.221 | H9 | C4 | H10 | 110.991 |