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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -147.045311 |
Energy at 298.15K | -147.045148 |
HF Energy | -146.610886 |
Nuclear repulsion energy | 51.974901 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1627 | 1550 | 14.93 | |||
2 | A1 | 1148 | 1093 | 20.03 | |||
3 | B2 | 1022 | 973 | 0.32 |
A | B | C |
---|---|---|
1.45166 | 1.30796 | 0.68803 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.867 |
N2 | 0.000 | 0.644 | -0.372 |
N3 | 0.000 | -0.644 | -0.372 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.3960 | 1.3960 | N2 | 1.3960 | 1.2879 | N3 | 1.3960 | 1.2879 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 62.532 | C1 | N3 | N2 | 62.532 | |
N2 | C1 | N3 | 54.937 |