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 | -188.704707 |
Energy at 298.15K | -188.712117 |
HF Energy | -188.065647 |
Nuclear repulsion energy | 119.633650 |
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 | 3168 | 3009 | 0.00 | |||
2 | Ag | 3072 | 2918 | 0.00 | |||
3 | Ag | 1695 | 1610 | 0.00 | |||
4 | Ag | 1526 | 1449 | 0.00 | |||
5 | Ag | 1464 | 1390 | 0.00 | |||
6 | Ag | 1247 | 1185 | 0.00 | |||
7 | Ag | 961 | 913 | 0.00 | |||
8 | Ag | 608 | 578 | 0.00 | |||
9 | Au | 3156 | 2998 | 31.94 | |||
10 | Au | 1526 | 1449 | 12.23 | |||
11 | Au | 1163 | 1105 | 1.24 | |||
12 | Au | 294 | 279 | 7.16 | |||
13 | Au | 151 | 144 | 1.82 | |||
14 | Bg | 3156 | 2998 | 0.00 | |||
15 | Bg | 1525 | 1449 | 0.00 | |||
16 | Bg | 1067 | 1014 | 0.00 | |||
17 | Bg | 209 | 199 | 0.00 | |||
18 | Bu | 3168 | 3009 | 31.10 | |||
19 | Bu | 3071 | 2917 | 39.58 | |||
20 | Bu | 1532 | 1455 | 18.50 | |||
21 | Bu | 1463 | 1389 | 2.17 | |||
22 | Bu | 1171 | 1112 | 0.48 | |||
23 | Bu | 1063 | 1009 | 4.94 | |||
24 | Bu | 360 | 342 | 13.99 |
A | B | C |
---|---|---|
1.37091 | 0.14822 | 0.14082 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.378 | 0.498 | 0.000 |
N2 | -0.378 | -0.498 | 0.000 |
C3 | -0.378 | 1.757 | 0.000 |
C4 | 0.378 | -1.757 | 0.000 |
H5 | -1.460 | 1.585 | 0.000 |
H6 | 1.460 | -1.585 | 0.000 |
H7 | -0.078 | 2.328 | 0.886 |
H8 | -0.078 | 2.328 | -0.886 |
H9 | 0.078 | -2.328 | 0.886 |
H10 | 0.078 | -2.328 | -0.886 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2500 | 1.4687 | 2.2550 | 2.1350 | 2.3468 | 2.0841 | 2.0841 | 2.9770 | 2.9770 | N2 | 1.2500 | 2.2550 | 1.4687 | 2.3468 | 2.1350 | 2.9770 | 2.9770 | 2.0841 | 2.0841 | C3 | 1.4687 | 2.2550 | 3.5947 | 1.0955 | 3.8138 | 1.0958 | 1.0958 | 4.2053 | 4.2053 | C4 | 2.2550 | 1.4687 | 3.5947 | 3.8138 | 1.0955 | 4.2053 | 4.2053 | 1.0958 | 1.0958 | H5 | 2.1350 | 2.3468 | 1.0955 | 3.8138 | 4.3092 | 1.8019 | 1.8019 | 4.2968 | 4.2968 | H6 | 2.3468 | 2.1350 | 3.8138 | 1.0955 | 4.3092 | 4.2968 | 4.2968 | 1.8019 | 1.8019 | H7 | 2.0841 | 2.9770 | 1.0958 | 4.2053 | 1.8019 | 4.2968 | 1.7713 | 4.6596 | 4.9849 | H8 | 2.0841 | 2.9770 | 1.0958 | 4.2053 | 1.8019 | 4.2968 | 1.7713 | 4.9849 | 4.6596 | H9 | 2.9770 | 2.0841 | 4.2053 | 1.0958 | 4.2968 | 1.8019 | 4.6596 | 4.9849 | 1.7713 | H10 | 2.9770 | 2.0841 | 4.2053 | 1.0958 | 4.2968 | 1.8019 | 4.9849 | 4.6596 | 1.7713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 111.832 | N1 | C3 | H5 | 111.915 | |
N1 | C3 | H7 | 107.832 | N1 | C3 | H8 | 107.832 | |
N2 | N1 | C3 | 111.832 | N2 | C4 | H6 | 111.915 | |
N2 | C4 | H9 | 107.832 | N2 | C4 | H10 | 107.832 | |
H5 | C3 | H7 | 110.631 | H5 | C3 | H8 | 110.631 | |
H6 | C4 | H9 | 110.631 | H6 | C4 | H10 | 110.631 | |
H7 | C3 | H8 | 107.845 | H9 | C4 | H10 | 107.845 |