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 | -112.991581 |
Energy at 298.15K | |
HF Energy | -112.448923 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 40.137363 |
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 | 3597 | 3488 | ||||
2 | Ag | 3471 | 3366 | ||||
3 | Ag | 1683 | 1632 | ||||
4 | Ag | 1109 | 1075 | ||||
5 | Ag | 412 | 400 | ||||
6 | Ag | 129 | 125 | ||||
7 | Au | 3608 | 3498 | ||||
8 | Au | 1694 | 1643 | ||||
9 | Au | 212 | 205 | ||||
10 | Au | 28 | 28 | ||||
11 | Bg | 3607 | 3498 | ||||
12 | Bg | 1685 | 1634 | ||||
13 | Bg | 81 | 78 | ||||
14 | Bu | 3597 | 3488 | ||||
15 | Bu | 3473 | 3368 | ||||
16 | Bu | 1665 | 1615 | ||||
17 | Bu | 1090 | 1057 | ||||
18 | Bu | 40i | 39i |
A | B | C |
---|---|---|
4.60521 | 0.18139 | 0.17828 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.690 | 0.853 | 0.000 |
N2 | 0.000 | 1.596 | 0.000 |
N3 | 0.000 | -1.596 | 0.000 |
H4 | 0.195 | 2.172 | 0.809 |
H5 | 0.195 | 2.172 | -0.809 |
H6 | -0.690 | -0.853 | 0.000 |
H7 | -0.195 | -2.172 | -0.809 |
H8 | -0.195 | -2.172 | 0.809 |
H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
H1 | 1.0140 | 2.5439 | 1.6253 | 1.6253 | 2.1933 | 3.2538 | 3.2538 | N2 | 1.0140 | 3.1919 | 1.0125 | 1.0125 | 2.5439 | 3.8591 | 3.8591 | N3 | 2.5439 | 3.1919 | 3.8591 | 3.8591 | 1.0140 | 1.0125 | 1.0125 | H4 | 1.6253 | 1.0125 | 3.8591 | 1.6188 | 3.2538 | 4.6527 | 4.3620 | H5 | 1.6253 | 1.0125 | 3.8591 | 1.6188 | 3.2538 | 4.3620 | 4.6527 | H6 | 2.1933 | 2.5439 | 1.0140 | 3.2538 | 3.2538 | 1.6253 | 1.6253 | H7 | 3.2538 | 3.8591 | 1.0125 | 4.6527 | 4.3620 | 1.6253 | 1.6188 | H8 | 3.2538 | 3.8591 | 1.0125 | 4.3620 | 4.6527 | 1.6253 | 1.6188 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | H4 | 106.648 | H1 | N2 | H5 | 106.648 | |
H1 | H3 | N6 | 58.588 | H1 | H3 | H7 | 126.871 | |
H1 | H3 | H8 | 126.871 | N2 | H1 | H3 | 121.412 | |
H4 | N2 | H5 | 106.145 | N6 | H3 | H7 | 106.648 | |
N6 | H3 | H8 | 106.648 | H7 | H3 | H8 | 106.145 |