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 | -307.940937 |
Energy at 298.15K | -307.952654 |
HF Energy | -306.999639 |
Nuclear repulsion energy | 252.612830 |
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 | 3194 | 3043 | 0.00 | |||
2 | Ag | 3033 | 2889 | 0.00 | |||
3 | Ag | 3024 | 2880 | 0.00 | |||
4 | Ag | 1531 | 1458 | 0.00 | |||
5 | Ag | 1509 | 1438 | 0.00 | |||
6 | Ag | 1488 | 1417 | 0.00 | |||
7 | Ag | 1451 | 1382 | 0.00 | |||
8 | Ag | 1251 | 1191 | 0.00 | |||
9 | Ag | 1198 | 1141 | 0.00 | |||
10 | Ag | 1107 | 1054 | 0.00 | |||
11 | Ag | 1045 | 995 | 0.00 | |||
12 | Ag | 405 | 386 | 0.00 | |||
13 | Ag | 338 | 322 | 0.00 | |||
14 | Au | 3101 | 2954 | 60.70 | |||
15 | Au | 3093 | 2946 | 174.33 | |||
16 | Au | 1487 | 1417 | 11.38 | |||
17 | Au | 1237 | 1178 | 13.39 | |||
18 | Au | 1183 | 1127 | 4.21 | |||
19 | Au | 846 | 806 | 0.69 | |||
20 | Au | 251 | 239 | 8.71 | |||
21 | Au | 105 | 100 | 5.99 | |||
22 | Au | 71 | 68 | 3.54 | |||
23 | Bg | 3101 | 2953 | 0.00 | |||
24 | Bg | 3070 | 2924 | 0.00 | |||
25 | Bg | 1487 | 1417 | 0.00 | |||
26 | Bg | 1295 | 1234 | 0.00 | |||
27 | Bg | 1201 | 1144 | 0.00 | |||
28 | Bg | 1162 | 1107 | 0.00 | |||
29 | Bg | 232 | 221 | 0.00 | |||
30 | Bg | 126 | 120 | 0.00 | |||
31 | Bu | 3194 | 3043 | 55.47 | |||
32 | Bu | 3033 | 2889 | 142.44 | |||
33 | Bu | 3024 | 2880 | 64.65 | |||
34 | Bu | 1537 | 1464 | 1.37 | |||
35 | Bu | 1508 | 1437 | 24.09 | |||
36 | Bu | 1477 | 1407 | 7.15 | |||
37 | Bu | 1355 | 1291 | 35.39 | |||
38 | Bu | 1233 | 1175 | 224.69 | |||
39 | Bu | 1187 | 1130 | 148.35 | |||
40 | Bu | 997 | 950 | 58.90 | |||
41 | Bu | 511 | 487 | 4.15 | |||
42 | Bu | 145 | 139 | 3.70 |
A | B | C |
---|---|---|
0.61872 | 0.04333 | 0.04180 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.433 | 1.738 | 0.000 |
O2 | -0.433 | -1.738 | 0.000 |
C3 | 0.295 | -2.948 | 0.000 |
C4 | -0.295 | 2.948 | 0.000 |
C5 | -0.433 | 0.623 | 0.000 |
C6 | 0.433 | -0.623 | 0.000 |
H7 | 0.434 | 3.772 | 0.000 |
H8 | -0.434 | -3.772 | 0.000 |
H9 | 0.940 | -3.038 | 0.897 |
H10 | 0.940 | -3.038 | -0.897 |
H11 | -0.940 | 3.038 | 0.897 |
H12 | -0.940 | 3.038 | -0.897 |
H13 | -1.089 | 0.618 | 0.895 |
H14 | -1.089 | 0.618 | -0.895 |
H15 | 1.089 | -0.618 | 0.895 |
H16 | 1.089 | -0.618 | -0.895 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 3.5832 | 4.6886 | 1.4122 | 1.4127 | 2.3611 | 2.0334 | 5.5780 | 4.8859 | 4.8859 | 2.0927 | 2.0927 | 2.0913 | 2.0913 | 2.6049 | 2.6049 | O2 | 3.5832 | 1.4122 | 4.6886 | 2.3611 | 1.4127 | 5.5780 | 2.0334 | 2.0927 | 2.0927 | 4.8859 | 4.8859 | 2.6049 | 2.6049 | 2.0913 | 2.0913 | C3 | 4.6886 | 1.4122 | 5.9259 | 3.6445 | 2.3296 | 6.7214 | 1.0997 | 1.1086 | 1.1086 | 6.1775 | 6.1775 | 3.9290 | 3.9290 | 2.6192 | 2.6192 | C4 | 1.4122 | 4.6886 | 5.9259 | 2.3296 | 3.6445 | 1.0997 | 6.7214 | 6.1775 | 6.1775 | 1.1086 | 1.1086 | 2.6192 | 2.6192 | 3.9290 | 3.9290 | C5 | 1.4127 | 2.3611 | 3.6445 | 2.3296 | 1.5173 | 3.2662 | 4.3946 | 4.0112 | 4.0112 | 2.6256 | 2.6256 | 1.1097 | 1.1097 | 2.1585 | 2.1585 | C6 | 2.3611 | 1.4127 | 2.3296 | 3.6445 | 1.5173 | 4.3946 | 3.2662 | 2.6256 | 2.6256 | 4.0112 | 4.0112 | 2.1585 | 2.1585 | 1.1097 | 1.1097 | H7 | 2.0334 | 5.5780 | 6.7214 | 1.0997 | 3.2662 | 4.3946 | 7.5933 | 6.8870 | 6.8870 | 1.7975 | 1.7975 | 3.6145 | 3.6145 | 4.5282 | 4.5282 | H8 | 5.5780 | 2.0334 | 1.0997 | 6.7214 | 4.3946 | 3.2662 | 7.5933 | 1.7975 | 1.7975 | 6.8870 | 6.8870 | 4.5282 | 4.5282 | 3.6145 | 3.6145 | H9 | 4.8859 | 2.0927 | 1.1086 | 6.1775 | 4.0112 | 2.6256 | 6.8870 | 1.7975 | 1.7946 | 6.3595 | 6.6079 | 4.1812 | 4.5493 | 2.4239 | 3.0148 | H10 | 4.8859 | 2.0927 | 1.1086 | 6.1775 | 4.0112 | 2.6256 | 6.8870 | 1.7975 | 1.7946 | 6.6079 | 6.3595 | 4.5493 | 4.1812 | 3.0148 | 2.4239 | H11 | 2.0927 | 4.8859 | 6.1775 | 1.1086 | 2.6256 | 4.0112 | 1.7975 | 6.8870 | 6.3595 | 6.6079 | 1.7946 | 2.4239 | 3.0148 | 4.1812 | 4.5493 | H12 | 2.0927 | 4.8859 | 6.1775 | 1.1086 | 2.6256 | 4.0112 | 1.7975 | 6.8870 | 6.6079 | 6.3595 | 1.7946 | 3.0148 | 2.4239 | 4.5493 | 4.1812 | H13 | 2.0913 | 2.6049 | 3.9290 | 2.6192 | 1.1097 | 2.1585 | 3.6145 | 4.5282 | 4.1812 | 4.5493 | 2.4239 | 3.0148 | 1.7907 | 2.5044 | 3.0787 | H14 | 2.0913 | 2.6049 | 3.9290 | 2.6192 | 1.1097 | 2.1585 | 3.6145 | 4.5282 | 4.5493 | 4.1812 | 3.0148 | 2.4239 | 1.7907 | 3.0787 | 2.5044 | H15 | 2.6049 | 2.0913 | 2.6192 | 3.9290 | 2.1585 | 1.1097 | 4.5282 | 3.6145 | 2.4239 | 3.0148 | 4.1812 | 4.5493 | 2.5044 | 3.0787 | 1.7907 | H16 | 2.6049 | 2.0913 | 2.6192 | 3.9290 | 2.1585 | 1.1097 | 4.5282 | 3.6145 | 3.0148 | 2.4239 | 4.5493 | 4.1812 | 3.0787 | 2.5044 | 1.7907 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | H7 | 107.443 | O1 | C4 | H11 | 111.666 | |
O1 | C4 | H12 | 111.666 | O1 | C5 | C6 | 107.327 | |
O1 | C5 | H13 | 111.445 | O1 | C5 | H14 | 111.445 | |
O2 | C3 | H8 | 107.443 | O2 | C3 | H9 | 111.666 | |
O2 | C3 | H10 | 111.666 | O2 | C6 | C5 | 107.327 | |
O2 | C6 | H15 | 111.445 | O2 | C6 | H16 | 111.445 | |
C3 | O2 | C6 | 111.103 | C4 | O1 | C5 | 111.103 | |
C5 | C6 | H15 | 109.520 | C5 | C6 | H16 | 109.520 | |
C6 | C5 | H13 | 109.520 | C6 | C5 | H14 | 109.520 | |
H7 | C4 | H11 | 108.967 | H7 | C4 | H12 | 108.967 | |
H8 | C3 | H9 | 108.967 | H8 | C3 | H10 | 108.967 | |
H9 | C3 | H10 | 108.074 | H11 | C4 | H12 | 108.074 | |
H13 | C5 | H14 | 107.572 | H15 | C6 | H16 | 107.572 |