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 | -35.533755 |
Energy at 298.15K | -35.543974 |
HF Energy | -34.969121 |
Nuclear repulsion energy | 77.277133 |
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 | 3499 | 3322 | 0.00 | |||
2 | Ag | 3085 | 2929 | 0.00 | |||
3 | Ag | 1705 | 1618 | 0.00 | |||
4 | Ag | 1509 | 1432 | 0.00 | |||
5 | Ag | 1427 | 1355 | 0.00 | |||
6 | Ag | 1136 | 1078 | 0.00 | |||
7 | Ag | 1101 | 1045 | 0.00 | |||
8 | Ag | 897 | 852 | 0.00 | |||
9 | Ag | 457 | 434 | 0.00 | |||
10 | Au | 3602 | 3420 | 0.02 | |||
11 | Au | 3165 | 3005 | 86.01 | |||
12 | Au | 1416 | 1344 | 2.32 | |||
13 | Au | 1090 | 1034 | 1.94 | |||
14 | Au | 757 | 719 | 0.29 | |||
15 | Au | 263 | 250 | 147.16 | |||
16 | Au | 153 | 146 | 0.00 | |||
17 | Bg | 3603 | 3420 | 0.00 | |||
18 | Bg | 3138 | 2979 | 0.00 | |||
19 | Bg | 1391 | 1320 | 0.00 | |||
20 | Bg | 1319 | 1252 | 0.00 | |||
21 | Bg | 946 | 899 | 0.00 | |||
22 | Bg | 300 | 285 | 0.00 | |||
23 | Bu | 3498 | 3321 | 0.97 | |||
24 | Bu | 3091 | 2934 | 92.35 | |||
25 | Bu | 1703 | 1617 | 46.18 | |||
26 | Bu | 1520 | 1444 | 2.57 | |||
27 | Bu | 1338 | 1270 | 30.37 | |||
28 | Bu | 1094 | 1039 | 7.24 | |||
29 | Bu | 941 | 893 | 378.67 | |||
30 | Bu | 270 | 256 | 23.29 |
A | B | C |
---|---|---|
0.85238 | 0.12229 | 0.11559 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.407 | 0.661 | 0.000 |
C2 | -0.407 | -0.661 | 0.000 |
N3 | -0.407 | 1.905 | 0.000 |
N4 | 0.407 | -1.905 | 0.000 |
H5 | 1.028 | -1.890 | 0.817 |
H6 | 1.028 | -1.890 | -0.817 |
H7 | -1.028 | 1.890 | 0.817 |
H8 | -1.028 | 1.890 | -0.817 |
H9 | -1.063 | -0.690 | -0.891 |
H10 | -1.063 | -0.690 | 0.891 |
H11 | 1.063 | 0.690 | -0.891 |
H12 | 1.063 | 0.690 | 0.891 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5522 | 1.4862 | 2.5659 | 2.7495 | 2.7495 | 2.0580 | 2.0580 | 2.1863 | 2.1863 | 1.1070 | 1.1070 | C2 | 1.5522 | 2.5659 | 1.4862 | 2.0580 | 2.0580 | 2.7495 | 2.7495 | 1.1070 | 1.1070 | 2.1863 | 2.1863 | N3 | 1.4862 | 2.5659 | 3.8957 | 4.1382 | 4.1382 | 1.0267 | 1.0267 | 2.8210 | 2.8210 | 2.1049 | 2.1049 | N4 | 2.5659 | 1.4862 | 3.8957 | 1.0267 | 1.0267 | 4.1382 | 4.1382 | 2.1049 | 2.1049 | 2.8210 | 2.8210 | H5 | 2.7495 | 2.0580 | 4.1382 | 1.0267 | 1.6348 | 4.3022 | 4.6023 | 2.9547 | 2.4120 | 3.0941 | 2.5809 | H6 | 2.7495 | 2.0580 | 4.1382 | 1.0267 | 1.6348 | 4.6023 | 4.3022 | 2.4120 | 2.9547 | 2.5809 | 3.0941 | H7 | 2.0580 | 2.7495 | 1.0267 | 4.1382 | 4.3022 | 4.6023 | 1.6348 | 3.0941 | 2.5809 | 2.9547 | 2.4120 | H8 | 2.0580 | 2.7495 | 1.0267 | 4.1382 | 4.6023 | 4.3022 | 1.6348 | 2.5809 | 3.0941 | 2.4120 | 2.9547 | H9 | 2.1863 | 1.1070 | 2.8210 | 2.1049 | 2.9547 | 2.4120 | 3.0941 | 2.5809 | 1.7814 | 2.5354 | 3.0986 | H10 | 2.1863 | 1.1070 | 2.8210 | 2.1049 | 2.4120 | 2.9547 | 2.5809 | 3.0941 | 1.7814 | 3.0986 | 2.5354 | H11 | 1.1070 | 2.1863 | 2.1049 | 2.8210 | 3.0941 | 2.5809 | 2.9547 | 2.4120 | 2.5354 | 3.0986 | 1.7814 | H12 | 1.1070 | 2.1863 | 2.1049 | 2.8210 | 2.5809 | 3.0941 | 2.4120 | 2.9547 | 3.0986 | 2.5354 | 1.7814 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 115.221 | C1 | C2 | H9 | 109.459 | |
C1 | C2 | H10 | 109.459 | C1 | N3 | H7 | 108.581 | |
C1 | N3 | H8 | 108.581 | C2 | C1 | N3 | 115.221 | |
C2 | C1 | H11 | 109.459 | C2 | C1 | H12 | 109.459 | |
C2 | N4 | H5 | 108.581 | C2 | N4 | H6 | 108.581 | |
N3 | C1 | H11 | 107.626 | N3 | C1 | H12 | 107.626 | |
N4 | C2 | H9 | 107.626 | N4 | C2 | H10 | 107.626 | |
H5 | N4 | H6 | 105.522 | H7 | N3 | H8 | 105.522 | |
H9 | C2 | H10 | 107.137 | H11 | C1 | H12 | 107.137 |
Electronic state