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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | no |
hartrees | |
---|---|
Energy at 0K | -112.836573 |
Energy at 298.15K | -112.841978 |
HF Energy | -112.401489 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 40.456070 |
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 | 3668 | 3465 | 0.00 | |||
2 | Ag | 3524 | 3329 | 0.00 | |||
3 | Ag | 1714 | 1619 | 0.00 | |||
4 | Ag | 1157 | 1092 | 0.00 | |||
5 | Ag | 458 | 433 | 0.00 | |||
6 | Ag | 150 | 142 | 0.00 | |||
7 | Au | 3681 | 3477 | 7.92 | |||
8 | Au | 1725 | 1629 | 28.17 | |||
9 | Au | 239 | 226 | 94.11 | |||
10 | Au | 96 | 91 | 27.32 | |||
11 | Bg | 3681 | 3477 | 0.00 | |||
12 | Bg | 1716 | 1621 | 0.00 | |||
13 | Bg | 129 | 122 | 0.00 | |||
14 | Bu | 3668 | 3465 | 41.60 | |||
15 | Bu | 3530 | 3334 | 12.43 | |||
16 | Bu | 1690 | 1596 | 17.70 | |||
17 | Bu | 1138 | 1075 | 325.51 | |||
18 | Bu | 98 | 93 | 256.36 |
A | B | C |
---|---|---|
4.63070 | 0.18829 | 0.18497 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.677 | 0.809 | 0.000 |
N2 | 0.000 | 1.566 | 0.000 |
N3 | 0.000 | -1.566 | 0.000 |
H4 | 0.221 | 2.138 | 0.807 |
H5 | 0.221 | 2.138 | -0.807 |
H6 | -0.677 | -0.809 | 0.000 |
H7 | -0.221 | -2.138 | -0.807 |
H8 | -0.221 | -2.138 | 0.807 |
H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
H1 | 1.0152 | 2.4694 | 1.6199 | 1.6199 | 2.1094 | 3.1845 | 3.1845 | N2 | 1.0152 | 3.1317 | 1.0134 | 1.0134 | 2.4694 | 3.7970 | 3.7970 | N3 | 2.4694 | 3.1317 | 3.7970 | 3.7970 | 1.0152 | 1.0134 | 1.0134 | H4 | 1.6199 | 1.0134 | 3.7970 | 1.6136 | 3.1845 | 4.5913 | 4.2984 | H5 | 1.6199 | 1.0134 | 3.7970 | 1.6136 | 3.1845 | 4.2984 | 4.5913 | H6 | 2.1094 | 2.4694 | 1.0152 | 3.1845 | 3.1845 | 1.6199 | 1.6199 | H7 | 3.1845 | 3.7970 | 1.0134 | 4.5913 | 4.2984 | 1.6199 | 1.6136 | H8 | 3.1845 | 3.7970 | 1.0134 | 4.2984 | 4.5913 | 1.6199 | 1.6136 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | H4 | 105.980 | H1 | N2 | H5 | 105.980 | |
H1 | H3 | N6 | 57.700 | H1 | H3 | H7 | 127.055 | |
H1 | H3 | H8 | 127.055 | N2 | H1 | H3 | 122.300 | |
H4 | N2 | H5 | 105.527 | N6 | H3 | H7 | 105.980 | |
N6 | H3 | H8 | 105.980 | H7 | H3 | H8 | 105.527 |