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 | -229.865066 |
Energy at 298.15K | -229.872123 |
HF Energy | -229.035125 |
Nuclear repulsion energy | 130.711401 |
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 | 3883 | 3695 | 0.00 | |||
2 | Ag | 3064 | 2915 | 0.00 | |||
3 | Ag | 1538 | 1463 | 0.00 | |||
4 | Ag | 1496 | 1424 | 0.00 | |||
5 | Ag | 1294 | 1231 | 0.00 | |||
6 | Ag | 1102 | 1049 | 0.00 | |||
7 | Ag | 1015 | 966 | 0.00 | |||
8 | Ag | 483 | 459 | 0.00 | |||
9 | Au | 3133 | 2981 | 67.55 | |||
10 | Au | 1239 | 1179 | 1.47 | |||
11 | Au | 841 | 800 | 1.94 | |||
12 | Au | 232 | 221 | 204.29 | |||
13 | Au | 116 | 110 | 45.40 | |||
14 | Bg | 3107 | 2957 | 0.00 | |||
15 | Bg | 1321 | 1257 | 0.00 | |||
16 | Bg | 1173 | 1116 | 0.00 | |||
17 | Bg | 213 | 203 | 0.00 | |||
18 | Bu | 3884 | 3695 | 92.29 | |||
19 | Bu | 3070 | 2921 | 84.34 | |||
20 | Bu | 1549 | 1474 | 5.27 | |||
21 | Bu | 1419 | 1350 | 7.31 | |||
22 | Bu | 1199 | 1140 | 75.07 | |||
23 | Bu | 1084 | 1032 | 219.22 | |||
24 | Bu | 292 | 278 | 20.02 |
A | B | C |
---|---|---|
1.02095 | 0.13471 | 0.12457 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.438 | 0.615 | 0.000 |
C2 | -0.438 | -0.615 | 0.000 |
O3 | 0.438 | -1.737 | 0.000 |
O4 | -0.438 | 1.737 | 0.000 |
H5 | -0.103 | -2.530 | 0.000 |
H6 | 0.103 | 2.530 | 0.000 |
H7 | -1.075 | -0.602 | 0.886 |
H8 | -1.075 | -0.602 | -0.886 |
H9 | 1.075 | 0.602 | 0.886 |
H10 | 1.075 | 0.602 | -0.886 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5092 | 2.3514 | 1.4226 | 3.1905 | 1.9436 | 2.1337 | 2.1337 | 1.0915 | 1.0915 | C2 | 1.5092 | 1.4226 | 2.3514 | 1.9436 | 3.1905 | 1.0915 | 1.0915 | 2.1337 | 2.1337 | O3 | 2.3514 | 1.4226 | 3.5817 | 0.9597 | 4.2792 | 2.0883 | 2.0883 | 2.5804 | 2.5804 | O4 | 1.4226 | 2.3514 | 3.5817 | 4.2792 | 0.9597 | 2.5804 | 2.5804 | 2.0883 | 2.0883 | H5 | 3.1905 | 1.9436 | 0.9597 | 4.2792 | 5.0632 | 2.3337 | 2.3337 | 3.4608 | 3.4608 | H6 | 1.9436 | 3.1905 | 4.2792 | 0.9597 | 5.0632 | 3.4608 | 3.4608 | 2.3337 | 2.3337 | H7 | 2.1337 | 1.0915 | 2.0883 | 2.5804 | 2.3337 | 3.4608 | 1.7712 | 2.4645 | 3.0349 | H8 | 2.1337 | 1.0915 | 2.0883 | 2.5804 | 2.3337 | 3.4608 | 1.7712 | 3.0349 | 2.4645 | H9 | 1.0915 | 2.1337 | 2.5804 | 2.0883 | 3.4608 | 2.3337 | 2.4645 | 3.0349 | 1.7712 | H10 | 1.0915 | 2.1337 | 2.5804 | 2.0883 | 3.4608 | 2.3337 | 3.0349 | 2.4645 | 1.7712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.609 | C1 | C2 | H7 | 109.206 | |
C1 | C2 | H8 | 109.206 | C1 | O4 | H6 | 107.757 | |
C2 | C1 | O4 | 106.609 | C2 | C1 | H9 | 109.206 | |
C2 | C1 | H10 | 109.206 | C2 | O3 | H5 | 107.757 | |
O3 | C2 | H7 | 111.654 | O3 | C2 | H8 | 111.654 | |
O4 | C1 | H9 | 111.654 | O4 | C1 | H10 | 111.654 | |
H7 | C2 | H8 | 108.459 | H9 | C1 | H10 | 108.459 |