return to home page 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

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-94.397700
Energy at 298.15K 
HF Energy-94.044814
Nuclear repulsion energy32.448908
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3405 3329        
2 A' 3157 3087        
3 A' 3046 2979        
4 A' 1650 1613        
5 A' 1463 1431        
6 A' 1369 1339        
7 A' 1061 1037        
8 A" 1136 1111        
9 A" 1056 1033        

Unscaled Zero Point Vibrational Energy (zpe) 8671.4 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 8478.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/aug-cc-pVDZ
ABC
6.41006 1.12846 0.95954

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.596 0.000
N2 0.057 -0.697 0.000
H3 -0.854 1.223 0.000
H4 1.025 1.121 0.000
H5 -0.915 -1.041 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.29261.10571.10081.9041
N21.29262.12442.05901.0317
H31.10572.12441.88132.2646
H41.10082.05901.88132.9048
H51.90411.03172.26462.9048

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.506 N2 C1 H3 124.527
N2 C1 H4 118.478 H3 C1 H4 116.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability