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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31+G**
 hartrees
Energy at 0K-94.369784
Energy at 298.15K 
HF Energy-94.038730
Nuclear repulsion energy32.785575
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 CCSD/6-31+G**
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' 3515 3282 2.40      
2 A' 3244 3029 27.92      
3 A' 3131 2923 39.20      
4 A' 1726 1612 16.81      
5 A' 1524 1423 4.25      
6 A' 1406 1313 28.83      
7 A' 1090 1018 36.25      
8 A" 1176 1098 54.20      
9 A" 1099 1026 12.71      

Unscaled Zero Point Vibrational Energy (zpe) 8955.0 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 8362.2 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 CCSD/6-31+G**
ABC
6.60525 1.14879 0.97860

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.591 0.000
N2 0.057 -0.690 0.000
H3 -0.841 1.211 0.000
H4 1.008 1.113 0.000
H5 -0.904 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28021.09091.08551.8914
N21.28022.10162.03811.0218
H31.09092.10161.85182.2507
H41.08552.03811.85182.8783
H51.89141.02182.25072.8783

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.996 N2 C1 H3 124.649
N2 C1 H4 118.744 H3 C1 H4 116.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability