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 | -187.433881 |
Energy at 298.15K | -187.441155 |
HF Energy | -186.991197 |
Nuclear repulsion energy | 117.080068 |
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 | 3130 | 2994 | 0.00 | |||
2 | Ag | 3044 | 2911 | 0.00 | |||
3 | Ag | 1565 | 1497 | 0.00 | |||
4 | Ag | 1476 | 1411 | 0.00 | |||
5 | Ag | 1393 | 1332 | 0.00 | |||
6 | Ag | 1189 | 1138 | 0.00 | |||
7 | Ag | 862 | 824 | 0.00 | |||
8 | Ag | 578 | 553 | 0.00 | |||
9 | Au | 3119 | 2984 | 31.31 | |||
10 | Au | 1563 | 1495 | 12.39 | |||
11 | Au | 1149 | 1099 | 0.25 | |||
12 | Au | 276 | 264 | 7.66 | |||
13 | Au | 147 | 140 | 2.26 | |||
14 | Bg | 3119 | 2983 | 0.00 | |||
15 | Bg | 1562 | 1494 | 0.00 | |||
16 | Bg | 1056 | 1010 | 0.00 | |||
17 | Bg | 198 | 189 | 0.00 | |||
18 | Bu | 3130 | 2994 | 27.34 | |||
19 | Bu | 3043 | 2911 | 24.29 | |||
20 | Bu | 1561 | 1493 | 15.42 | |||
21 | Bu | 1456 | 1392 | 5.14 | |||
22 | Bu | 1158 | 1108 | 0.38 | |||
23 | Bu | 939 | 898 | 0.73 | |||
24 | Bu | 339 | 324 | 15.25 |
A | B | C |
---|---|---|
1.31464 | 0.14144 | 0.13423 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.393 | 0.508 | 0.000 |
N2 | -0.393 | -0.508 | 0.000 |
C3 | -0.393 | 1.804 | 0.000 |
C4 | 0.393 | -1.804 | 0.000 |
H5 | -1.472 | 1.607 | 0.000 |
H6 | 1.472 | -1.607 | 0.000 |
H7 | -0.098 | 2.369 | 0.893 |
H8 | -0.098 | 2.369 | -0.893 |
H9 | 0.098 | -2.369 | 0.893 |
H10 | 0.098 | -2.369 | -0.893 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2844 | 1.5159 | 2.3115 | 2.1653 | 2.3744 | 2.1220 | 2.1220 | 3.0267 | 3.0267 | N2 | 1.2844 | 2.3115 | 1.5159 | 2.3744 | 2.1653 | 3.0267 | 3.0267 | 2.1220 | 2.1220 | C3 | 1.5159 | 2.3115 | 3.6922 | 1.0967 | 3.8878 | 1.0971 | 1.0971 | 4.2955 | 4.2955 | C4 | 2.3115 | 1.5159 | 3.6922 | 3.8878 | 1.0967 | 4.2955 | 4.2955 | 1.0971 | 1.0971 | H5 | 2.1653 | 2.3744 | 1.0967 | 3.8878 | 4.3592 | 1.8072 | 1.8072 | 4.3674 | 4.3674 | H6 | 2.3744 | 2.1653 | 3.8878 | 1.0967 | 4.3592 | 4.3674 | 4.3674 | 1.8072 | 1.8072 | H7 | 2.1220 | 3.0267 | 1.0971 | 4.2955 | 1.8072 | 4.3674 | 1.7851 | 4.7424 | 5.0673 | H8 | 2.1220 | 3.0267 | 1.0971 | 4.2955 | 1.8072 | 4.3674 | 1.7851 | 5.0673 | 4.7424 | H9 | 3.0267 | 2.1220 | 4.2955 | 1.0971 | 4.3674 | 1.8072 | 4.7424 | 5.0673 | 1.7851 | H10 | 3.0267 | 2.1220 | 4.2955 | 1.0971 | 4.3674 | 1.8072 | 5.0673 | 4.7424 | 1.7851 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 110.997 | N1 | C3 | H5 | 110.931 | |
N1 | C3 | H7 | 107.516 | N1 | C3 | H8 | 107.516 | |
N2 | N1 | C3 | 110.997 | N2 | C4 | H6 | 110.931 | |
N2 | C4 | H9 | 107.516 | N2 | C4 | H10 | 107.516 | |
H5 | C3 | H7 | 110.928 | H5 | C3 | H8 | 110.928 | |
H6 | C4 | H9 | 110.928 | H6 | C4 | H10 | 110.928 | |
H7 | C3 | H8 | 108.887 | H9 | C4 | H10 | 108.887 |