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 | -187.939554 |
Energy at 298.15K | -187.946868 |
HF Energy | -187.796332 |
Nuclear repulsion energy | 117.544611 |
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 | 3166 | 3166 | 0.00 | |||
2 | Ag | 3075 | 3075 | 0.00 | |||
3 | Ag | 1567 | 1567 | 0.00 | |||
4 | Ag | 1469 | 1469 | 0.00 | |||
5 | Ag | 1353 | 1353 | 0.00 | |||
6 | Ag | 1185 | 1185 | 0.00 | |||
7 | Ag | 852 | 852 | 0.00 | |||
8 | Ag | 578 | 578 | 0.00 | |||
9 | Au | 3156 | 3156 | 27.34 | |||
10 | Au | 1566 | 1566 | 15.67 | |||
11 | Au | 1153 | 1153 | 0.02 | |||
12 | Au | 279 | 279 | 7.94 | |||
13 | Au | 159 | 159 | 3.33 | |||
14 | Bg | 3156 | 3156 | 0.00 | |||
15 | Bg | 1564 | 1564 | 0.00 | |||
16 | Bg | 1055 | 1055 | 0.00 | |||
17 | Bg | 213 | 213 | 0.00 | |||
18 | Bu | 3165 | 3165 | 25.15 | |||
19 | Bu | 3074 | 3074 | 28.97 | |||
20 | Bu | 1563 | 1563 | 22.13 | |||
21 | Bu | 1449 | 1449 | 4.94 | |||
22 | Bu | 1159 | 1159 | 0.40 | |||
23 | Bu | 936 | 936 | 1.79 | |||
24 | Bu | 339 | 339 | 16.02 |
A | B | C |
---|---|---|
1.31881 | 0.14288 | 0.13548 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.393 | 0.509 | 0.000 |
N2 | -0.393 | -0.509 | 0.000 |
C3 | -0.393 | 1.793 | 0.000 |
C4 | 0.393 | -1.793 | 0.000 |
H5 | -1.468 | 1.597 | 0.000 |
H6 | 1.468 | -1.597 | 0.000 |
H7 | -0.099 | 2.359 | 0.887 |
H8 | -0.099 | 2.359 | -0.887 |
H9 | 0.099 | -2.359 | 0.887 |
H10 | 0.099 | -2.359 | -0.887 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2864 | 1.5064 | 2.3021 | 2.1556 | 2.3635 | 2.1097 | 2.1097 | 3.0158 | 3.0158 | N2 | 1.2864 | 2.3021 | 1.5064 | 2.3635 | 2.1556 | 3.0158 | 3.0158 | 2.1097 | 2.1097 | C3 | 1.5064 | 2.3021 | 3.6719 | 1.0919 | 3.8671 | 1.0921 | 1.0921 | 4.2740 | 4.2740 | C4 | 2.3021 | 1.5064 | 3.6719 | 3.8671 | 1.0919 | 4.2740 | 4.2740 | 1.0921 | 1.0921 | H5 | 2.1556 | 2.3635 | 1.0919 | 3.8671 | 4.3372 | 1.7998 | 1.7998 | 4.3456 | 4.3456 | H6 | 2.3635 | 2.1556 | 3.8671 | 1.0919 | 4.3372 | 4.3456 | 4.3456 | 1.7998 | 1.7998 | H7 | 2.1097 | 3.0158 | 1.0921 | 4.2740 | 1.7998 | 4.3456 | 1.7737 | 4.7213 | 5.0435 | H8 | 2.1097 | 3.0158 | 1.0921 | 4.2740 | 1.7998 | 4.3456 | 1.7737 | 5.0435 | 4.7213 | H9 | 3.0158 | 2.1097 | 4.2740 | 1.0921 | 4.3456 | 1.7998 | 4.7213 | 5.0435 | 1.7737 | H10 | 3.0158 | 2.1097 | 4.2740 | 1.0921 | 4.3456 | 1.7998 | 5.0435 | 4.7213 | 1.7737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 110.789 | N1 | C3 | H5 | 111.119 | |
N1 | C3 | H7 | 107.494 | N1 | C3 | H8 | 107.494 | |
N2 | N1 | C3 | 110.789 | N2 | C4 | H6 | 111.119 | |
N2 | C4 | H9 | 107.494 | N2 | C4 | H10 | 107.494 | |
H5 | C3 | H7 | 110.995 | H5 | C3 | H8 | 110.995 | |
H6 | C4 | H9 | 110.995 | H6 | C4 | H10 | 110.995 | |
H7 | C3 | H8 | 108.595 | H9 | C4 | H10 | 108.595 |