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: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-94.463904
Energy at 298.15K-94.460041
HF Energy-94.027886
Nuclear repulsion energy33.352566
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 CBS-Q
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' 3721 3721 0.81      
2 A' 3328 3328 44.51      
3 A' 3230 3230 41.82      
4 A' 1894 1894 42.26      
5 A' 1617 1617 13.12      
6 A' 1495 1495 47.45      
7 A' 1156 1156 38.80      
8 A" 1273 1273 60.85      
9 A" 1212 1212 11.44      

Unscaled Zero Point Vibrational Energy (zpe) 9463.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9463.1 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 CBS-Q
ABC
6.53025 1.14464 0.97393

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.576 0.000
N2 0.055 -0.674 0.000
H3 -0.838 1.195 0.000
H4 1.000 1.105 0.000
H5 -0.880 -1.041 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.25011.08721.08311.8679
N21.25012.07202.01461.0048
H31.08722.07201.84102.2363
H41.08312.01461.84102.8532
H51.86791.00482.23632.8532

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 111.400 N2 C1 H3 124.714
N2 C1 H4 119.237 H3 C1 H4 116.049
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability