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 | -188.957229 |
Energy at 298.15K | -188.964603 |
HF Energy | -188.135333 |
Nuclear repulsion energy | 119.826140 |
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 | 3129 | 2968 | ||||
2 | Ag | 3033 | 2877 | ||||
3 | Ag | 1616 | 1533 | ||||
4 | Ag | 1475 | 1399 | ||||
5 | Ag | 1409 | 1336 | ||||
6 | Ag | 1215 | 1152 | ||||
7 | Ag | 930 | 883 | ||||
8 | Ag | 597 | 566 | ||||
9 | Au | 3118 | 2958 | ||||
10 | Au | 1482 | 1406 | ||||
11 | Au | 1134 | 1076 | ||||
12 | Au | 286 | 272 | ||||
13 | Au | 158 | 149 | ||||
14 | Bg | 3119 | 2959 | ||||
15 | Bg | 1482 | 1406 | ||||
16 | Bg | 1040 | 986 | ||||
17 | Bg | 192 | 182 | ||||
18 | Bu | 3130 | 2970 | ||||
19 | Bu | 3031 | 2875 | ||||
20 | Bu | 1485 | 1409 | ||||
21 | Bu | 1410 | 1337 | ||||
22 | Bu | 1137 | 1078 | ||||
23 | Bu | 1034 | 980 | ||||
24 | Bu | 356 | 338 |
A | B | C |
---|---|---|
1.37954 | 0.14850 | 0.14109 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.377 | 0.496 | 0.000 |
N2 | -0.377 | -0.496 | 0.000 |
C3 | -0.377 | 1.756 | 0.000 |
C4 | 0.377 | -1.756 | 0.000 |
H5 | -1.455 | 1.581 | 0.000 |
H6 | 1.455 | -1.581 | 0.000 |
H7 | -0.078 | 2.327 | 0.881 |
H8 | -0.078 | 2.327 | -0.881 |
H9 | 0.078 | -2.327 | 0.881 |
H10 | 0.078 | -2.327 | -0.881 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2469 | 1.4686 | 2.2526 | 2.1286 | 2.3397 | 2.0819 | 2.0819 | 2.9725 | 2.9725 | N2 | 1.2469 | 2.2526 | 1.4686 | 2.3397 | 2.1286 | 2.9725 | 2.9725 | 2.0819 | 2.0819 | C3 | 1.4686 | 2.2526 | 3.5927 | 1.0915 | 3.8066 | 1.0915 | 1.0915 | 4.2018 | 4.2018 | C4 | 2.2526 | 1.4686 | 3.5927 | 3.8066 | 1.0915 | 4.2018 | 4.2018 | 1.0915 | 1.0915 | H5 | 2.1286 | 2.3397 | 1.0915 | 3.8066 | 4.2960 | 1.7965 | 1.7965 | 4.2887 | 4.2887 | H6 | 2.3397 | 2.1286 | 3.8066 | 1.0915 | 4.2960 | 4.2887 | 4.2887 | 1.7965 | 1.7965 | H7 | 2.0819 | 2.9725 | 1.0915 | 4.2018 | 1.7965 | 4.2887 | 1.7625 | 4.6561 | 4.9785 | H8 | 2.0819 | 2.9725 | 1.0915 | 4.2018 | 1.7965 | 4.2887 | 1.7625 | 4.9785 | 4.6561 | H9 | 2.9725 | 2.0819 | 4.2018 | 1.0915 | 4.2887 | 1.7965 | 4.6561 | 4.9785 | 1.7625 | H10 | 2.9725 | 2.0819 | 4.2018 | 1.0915 | 4.2887 | 1.7965 | 4.9785 | 4.6561 | 1.7625 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 111.845 | N1 | C3 | H5 | 111.652 | |
N1 | C3 | H7 | 107.918 | N1 | C3 | H8 | 107.918 | |
N2 | N1 | C3 | 111.845 | N2 | C4 | H6 | 111.652 | |
N2 | C4 | H9 | 107.918 | N2 | C4 | H10 | 107.918 | |
H5 | C3 | H7 | 110.760 | H5 | C3 | H8 | 110.760 | |
H6 | C4 | H9 | 110.760 | H6 | C4 | H10 | 110.760 | |
H7 | C3 | H8 | 107.679 | H9 | C4 | H10 | 107.679 |