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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-94.340912
Energy at 298.15K 
HF Energy-94.033934
Nuclear repulsion energy32.773893
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 MP2/6-31G**
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' 3522 3299 2.50      
2 A' 3260 3053 35.92      
3 A' 3144 2944 36.70      
4 A' 1713 1604 13.26      
5 A' 1526 1429 2.61      
6 A' 1397 1309 37.88      
7 A' 1091 1022 40.11      
8 A" 1193 1118 52.02      
9 A" 1107 1036 8.52      

Unscaled Zero Point Vibrational Energy (zpe) 8976.5 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8406.5 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 MP2/6-31G**
ABC
6.60604 1.14768 0.97781

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.590 0.000
N2 0.056 -0.691 0.000
H3 -0.833 1.222 0.000
H4 1.010 1.108 0.000
H5 -0.909 -1.030 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28101.09061.08571.8850
N21.28102.10932.03641.0224
H31.09062.10931.84662.2524
H41.08572.03641.84662.8724
H51.88501.02242.25242.8724

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.323 N2 C1 H3 125.401
N2 C1 H4 118.495 H3 C1 H4 116.105
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability