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 | yes | 1A' |
hartrees | |
---|---|
Energy at 0K | -186.724142 |
Energy at 298.15K | |
HF Energy | -185.826745 |
Nuclear repulsion energy | 92.381879 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3227 | 3227 | ||||
2 | A' | 3104 | 3104 | ||||
3 | A' | 2264 | 2264 | ||||
4 | A' | 1677 | 1677 | ||||
5 | A' | 1502 | 1502 | ||||
6 | A' | 1238 | 1238 | ||||
7 | A' | 939 | 939 | ||||
8 | A' | 628 | 628 | ||||
9 | A' | 249 | 249 | ||||
10 | A" | 1093 | 1093 | ||||
11 | A" | 774 | 774 | ||||
12 | A" | 366 | 366 |
A | B | C |
---|---|---|
2.10587 | 0.18237 | 0.16783 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.087 | -1.541 | 0.000 |
N2 | -0.634 | -0.486 | 0.000 |
C3 | 0.000 | 0.706 | 0.000 |
N4 | 0.453 | 1.776 | 0.000 |
H5 | -0.421 | -2.496 | 0.000 |
H6 | 1.173 | -1.522 | 0.000 |
C1 | N2 | C3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2783 | 2.2492 | 3.3376 | 1.0810 | 1.0862 | N2 | 1.2783 | 1.3504 | 2.5097 | 2.0212 | 2.0834 | C3 | 2.2492 | 1.3504 | 1.1618 | 3.2295 | 2.5184 | N4 | 3.3376 | 2.5097 | 1.1618 | 4.3603 | 3.3763 | H5 | 1.0810 | 2.0212 | 3.2295 | 4.3603 | 1.8673 | H6 | 1.0862 | 2.0834 | 2.5184 | 3.3763 | 1.8673 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 117.632 | N2 | C1 | H5 | 117.653 | |
N2 | C1 | H6 | 123.348 | N2 | C3 | N4 | 174.904 | |
H5 | C1 | H6 | 118.999 |