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 | -188.889461 |
Energy at 298.15K | -188.896877 |
HF Energy | -188.129750 |
Nuclear repulsion energy | 120.085454 |
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 | 3162 | 2996 | 0.00 | |||
2 | Ag | 3066 | 2905 | 0.00 | |||
3 | Ag | 1688 | 1600 | 0.00 | |||
4 | Ag | 1507 | 1428 | 0.00 | |||
5 | Ag | 1458 | 1382 | 0.00 | |||
6 | Ag | 1245 | 1179 | 0.00 | |||
7 | Ag | 959 | 909 | 0.00 | |||
8 | Ag | 611 | 579 | 0.00 | |||
9 | Au | 3152 | 2986 | 32.48 | |||
10 | Au | 1504 | 1425 | 13.38 | |||
11 | Au | 1165 | 1104 | 3.66 | |||
12 | Au | 297 | 281 | 5.84 | |||
13 | Au | 139 | 132 | 1.35 | |||
14 | Bg | 3152 | 2986 | 0.00 | |||
15 | Bg | 1504 | 1425 | 0.00 | |||
16 | Bg | 1069 | 1013 | 0.00 | |||
17 | Bg | 203 | 192 | 0.00 | |||
18 | Bu | 3162 | 2996 | 33.90 | |||
19 | Bu | 3064 | 2903 | 47.75 | |||
20 | Bu | 1512 | 1432 | 22.17 | |||
21 | Bu | 1459 | 1382 | 0.74 | |||
22 | Bu | 1170 | 1108 | 1.77 | |||
23 | Bu | 1056 | 1001 | 4.92 | |||
24 | Bu | 363 | 344 | 12.88 |
A | B | C |
---|---|---|
1.39706 | 0.14863 | 0.14139 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.373 | 0.494 | 0.000 |
N2 | -0.373 | -0.494 | 0.000 |
C3 | -0.373 | 1.756 | 0.000 |
C4 | 0.373 | -1.756 | 0.000 |
H5 | -1.451 | 1.590 | 0.000 |
H6 | 1.451 | -1.590 | 0.000 |
H7 | -0.071 | 2.324 | 0.881 |
H8 | -0.071 | 2.324 | -0.881 |
H9 | 0.071 | -2.324 | 0.881 |
H10 | 0.071 | -2.324 | -0.881 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2374 | 1.4662 | 2.2503 | 2.1277 | 2.3464 | 2.0789 | 2.0789 | 2.9676 | 2.9676 | N2 | 1.2374 | 2.2503 | 1.4662 | 2.3464 | 2.1277 | 2.9676 | 2.9676 | 2.0789 | 2.0789 | C3 | 1.4662 | 2.2503 | 3.5911 | 1.0908 | 3.8112 | 1.0906 | 1.0906 | 4.1978 | 4.1978 | C4 | 2.2503 | 1.4662 | 3.5911 | 3.8112 | 1.0908 | 4.1978 | 4.1978 | 1.0906 | 1.0906 | H5 | 2.1277 | 2.3464 | 1.0908 | 3.8112 | 4.3051 | 1.7941 | 1.7941 | 4.2908 | 4.2908 | H6 | 2.3464 | 2.1277 | 3.8112 | 1.0908 | 4.3051 | 4.2908 | 4.2908 | 1.7941 | 1.7941 | H7 | 2.0789 | 2.9676 | 1.0906 | 4.1978 | 1.7941 | 4.2908 | 1.7621 | 4.6499 | 4.9725 | H8 | 2.0789 | 2.9676 | 1.0906 | 4.1978 | 1.7941 | 4.2908 | 1.7621 | 4.9725 | 4.6499 | H9 | 2.9676 | 2.0789 | 4.1978 | 1.0906 | 4.2908 | 1.7941 | 4.6499 | 4.9725 | 1.7621 | H10 | 2.9676 | 2.0789 | 4.1978 | 1.0906 | 4.2908 | 1.7941 | 4.9725 | 4.6499 | 1.7621 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 112.404 | N1 | C3 | H5 | 111.790 | |
N1 | C3 | H7 | 107.897 | N1 | C3 | H8 | 107.897 | |
N2 | N1 | C3 | 112.404 | N2 | C4 | H6 | 111.790 | |
N2 | C4 | H9 | 107.897 | N2 | C4 | H10 | 107.897 | |
H5 | C3 | H7 | 110.664 | H5 | C3 | H8 | 110.664 | |
H6 | C4 | H9 | 110.664 | H6 | C4 | H10 | 110.664 | |
H7 | C3 | H8 | 107.778 | H9 | C4 | H10 | 107.778 |