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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-94.370521
Energy at 298.15K 
HF Energy-94.038608
Nuclear repulsion energy32.762405
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/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' 3509 3318 2.56      
2 A' 3241 3064 28.47      
3 A' 3129 2958 40.05      
4 A' 1719 1625 17.82      
5 A' 1520 1437 4.67      
6 A' 1405 1329 29.16      
7 A' 1089 1030 36.16      
8 A" 1174 1110 54.43      
9 A" 1097 1037 12.14      

Unscaled Zero Point Vibrational Energy (zpe) 8941.2 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8453.0 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/6-31+G**
ABC
6.59695 1.14699 0.97710

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.009 1.113 0.000
H5 -0.904 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28151.09091.08571.8923
N21.28152.10242.03911.0222
H31.09092.10241.85282.2505
H41.08572.03911.85282.8793
H51.89231.02222.25052.8793

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.942 N2 C1 H3 124.597
N2 C1 H4 118.714 H3 C1 H4 116.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability