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 | no |
hartrees | |
---|---|
Energy at 0K | -112.952523 |
Energy at 298.15K | -112.957654 |
HF Energy | -112.438791 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 40.162692 |
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 | 3588 | 3498 | ||||
2 | Ag | 3464 | 3376 | ||||
3 | Ag | 1694 | 1651 | ||||
4 | Ag | 1138 | 1109 | ||||
5 | Ag | 432 | 421 | ||||
6 | Ag | 133 | 130 | ||||
7 | Au | 3596 | 3506 | ||||
8 | Au | 1704 | 1662 | ||||
9 | Au | 217 | 211 | ||||
10 | Au | 88 | 86 | ||||
11 | Bg | 3598 | 3507 | ||||
12 | Bg | 1695 | 1652 | ||||
13 | Bg | 108 | 105 | ||||
14 | Bu | 3588 | 3498 | ||||
15 | Bu | 3466 | 3379 | ||||
16 | Bu | 1671 | 1629 | ||||
17 | Bu | 1117 | 1089 | ||||
18 | Bu | 22 | 21 |
A | B | C |
---|---|---|
4.62230 | 0.18222 | 0.17908 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.677 | 0.836 | 0.000 |
N2 | 0.000 | 1.593 | 0.000 |
N3 | 0.000 | -1.593 | 0.000 |
H4 | 0.218 | 2.166 | 0.808 |
H5 | 0.218 | 2.166 | -0.808 |
H6 | -0.677 | -0.836 | 0.000 |
H7 | -0.218 | -2.166 | -0.808 |
H8 | -0.218 | -2.166 | 0.808 |
H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
H1 | 1.0157 | 2.5218 | 1.6222 | 1.6222 | 2.1517 | 3.2348 | 3.2348 | N2 | 1.0157 | 3.1863 | 1.0141 | 1.0141 | 2.5218 | 3.8508 | 3.8508 | N3 | 2.5218 | 3.1863 | 3.8508 | 3.8508 | 1.0157 | 1.0141 | 1.0141 | H4 | 1.6222 | 1.0141 | 3.8508 | 1.6166 | 3.2348 | 4.6434 | 4.3529 | H5 | 1.6222 | 1.0141 | 3.8508 | 1.6166 | 3.2348 | 4.3529 | 4.6434 | H6 | 2.1517 | 2.5218 | 1.0157 | 3.2348 | 3.2348 | 1.6222 | 1.6222 | H7 | 3.2348 | 3.8508 | 1.0141 | 4.6434 | 4.3529 | 1.6222 | 1.6166 | H8 | 3.2348 | 3.8508 | 1.0141 | 4.3529 | 4.6434 | 1.6222 | 1.6166 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | H4 | 106.106 | H1 | N2 | H5 | 106.106 | |
H1 | H3 | N6 | 57.381 | H1 | H3 | H7 | 126.968 | |
H1 | H3 | H8 | 126.968 | N2 | H1 | H3 | 122.619 | |
H4 | N2 | H5 | 105.697 | N6 | H3 | H7 | 106.106 | |
N6 | H3 | H8 | 106.106 | H7 | H3 | H8 | 105.697 |