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 | -65.974354 |
Energy at 298.15K | -65.983229 |
HF Energy | -65.009063 |
Nuclear repulsion energy | 142.482364 |
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 | 3263 | 3098 | 0.00 | |||
2 | Ag | 3110 | 2952 | 0.00 | |||
3 | Ag | 1606 | 1525 | 0.00 | |||
4 | Ag | 1491 | 1416 | 0.00 | |||
5 | Ag | 1446 | 1372 | 0.00 | |||
6 | Ag | 1301 | 1235 | 0.00 | |||
7 | Ag | 1119 | 1063 | 0.00 | |||
8 | Ag | 718 | 681 | 0.00 | |||
9 | Ag | 600 | 570 | 0.00 | |||
10 | Ag | 392 | 372 | 0.00 | |||
11 | Au | 3214 | 3052 | 20.07 | |||
12 | Au | 1490 | 1414 | 23.78 | |||
13 | Au | 1145 | 1087 | 0.03 | |||
14 | Au | 303 | 287 | 2.87 | |||
15 | Au | 184 | 174 | 8.27 | |||
16 | Au | 134 | 127 | 9.59 | |||
17 | Bg | 3214 | 3051 | 0.00 | |||
18 | Bg | 1488 | 1413 | 0.00 | |||
19 | Bg | 1115 | 1059 | 0.00 | |||
20 | Bg | 410 | 389 | 0.00 | |||
21 | Bg | 177 | 168 | 0.00 | |||
22 | Bu | 3263 | 3098 | 2.22 | |||
23 | Bu | 3110 | 2952 | 15.66 | |||
24 | Bu | 1636 | 1553 | 159.77 | |||
25 | Bu | 1496 | 1421 | 31.19 | |||
26 | Bu | 1450 | 1377 | 4.31 | |||
27 | Bu | 1193 | 1133 | 0.57 | |||
28 | Bu | 979 | 929 | 8.83 | |||
29 | Bu | 537 | 510 | 44.93 | |||
30 | Bu | 286 | 271 | 26.55 |
A | B | C |
---|---|---|
0.16832 | 0.12630 | 0.07421 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.688 | 0.000 |
N2 | 0.000 | -0.688 | 0.000 |
O3 | -1.094 | 1.357 | 0.000 |
O4 | 1.094 | -1.357 | 0.000 |
C5 | 1.344 | 1.306 | 0.000 |
C6 | -1.344 | -1.306 | 0.000 |
H7 | 1.161 | 2.388 | 0.000 |
H8 | 1.892 | 0.973 | 0.896 |
H9 | 1.892 | 0.973 | -0.896 |
H10 | -1.161 | -2.388 | 0.000 |
H11 | -1.892 | -0.973 | 0.896 |
H12 | -1.892 | -0.973 | -0.896 |
N1 | N2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3752 | 1.2823 | 2.3187 | 1.4794 | 2.4041 | 2.0588 | 2.1131 | 2.1131 | 3.2872 | 2.6724 | 2.6724 | N2 | 1.3752 | 2.3187 | 1.2823 | 2.4041 | 1.4794 | 3.2872 | 2.6724 | 2.6724 | 2.0588 | 2.1131 | 2.1131 | O3 | 1.2823 | 2.3187 | 3.4857 | 2.4384 | 2.6744 | 2.4793 | 3.1411 | 3.1411 | 3.7452 | 2.6210 | 2.6210 | O4 | 2.3187 | 1.2823 | 3.4857 | 2.6744 | 2.4384 | 3.7452 | 2.6210 | 2.6210 | 2.4793 | 3.1411 | 3.1411 | C5 | 1.4794 | 2.4041 | 2.4384 | 2.6744 | 3.7478 | 1.0973 | 1.1017 | 1.1017 | 4.4629 | 4.0584 | 4.0584 | C6 | 2.4041 | 1.4794 | 2.6744 | 2.4384 | 3.7478 | 4.4629 | 4.0584 | 4.0584 | 1.0973 | 1.1017 | 1.1017 | H7 | 2.0588 | 3.2872 | 2.4793 | 3.7452 | 1.0973 | 4.4629 | 1.8270 | 1.8270 | 5.3101 | 4.6284 | 4.6284 | H8 | 2.1131 | 2.6724 | 3.1411 | 2.6210 | 1.1017 | 4.0584 | 1.8270 | 1.7919 | 4.6284 | 4.2558 | 4.6177 | H9 | 2.1131 | 2.6724 | 3.1411 | 2.6210 | 1.1017 | 4.0584 | 1.8270 | 1.7919 | 4.6284 | 4.6177 | 4.2558 | H10 | 3.2872 | 2.0588 | 3.7452 | 2.4793 | 4.4629 | 1.0973 | 5.3101 | 4.6284 | 4.6284 | 1.8270 | 1.8270 | H11 | 2.6724 | 2.1131 | 2.6210 | 3.1411 | 4.0584 | 1.1017 | 4.6284 | 4.2558 | 4.6177 | 1.8270 | 1.7919 | H12 | 2.6724 | 2.1131 | 2.6210 | 3.1411 | 4.0584 | 1.1017 | 4.6284 | 4.6177 | 4.2558 | 1.8270 | 1.7919 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O4 | 121.468 | N1 | N2 | C6 | 114.695 | |
N1 | C5 | H7 | 105.102 | N1 | C5 | H8 | 109.024 | |
N1 | C5 | H9 | 109.024 | N2 | N1 | O3 | 121.468 | |
N2 | N1 | C5 | 114.695 | N2 | C6 | H10 | 105.102 | |
N2 | C6 | H11 | 109.024 | N2 | C6 | H12 | 109.024 | |
O3 | N1 | C5 | 123.836 | O4 | N2 | C6 | 123.836 | |
H7 | C5 | H8 | 112.368 | H7 | C5 | H9 | 112.368 | |
H8 | C5 | H9 | 108.819 | H10 | C6 | H11 | 112.368 | |
H10 | C6 | H12 | 112.368 | H11 | C6 | H12 | 108.819 |
Electronic state