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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-94.368295
Energy at 298.15K 
HF Energy-94.045488
Nuclear repulsion energy32.556761
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=FULL/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' 3459 3352 1.59      
2 A' 3213 3114 22.66      
3 A' 3096 3001 39.00      
4 A' 1660 1609 11.03      
5 A' 1481 1435 4.60      
6 A' 1364 1322 33.94      
7 A' 1067 1035 34.19      
8 A" 1157 1121 47.45      
9 A" 1083 1050 11.58      

Unscaled Zero Point Vibrational Energy (zpe) 8789.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8518.7 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=FULL/aug-cc-pVDZ
ABC
6.45554 1.13579 0.96585

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.594 0.000
N2 0.057 -0.694 0.000
H3 -0.850 1.218 0.000
H4 1.022 1.115 0.000
H5 -0.912 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28871.10111.09641.8988
N21.28872.11692.05051.0282
H31.10112.11691.87492.2580
H41.09642.05051.87492.8944
H51.89881.02822.25802.8944

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.569 N2 C1 H3 124.523
N2 C1 H4 118.354 H3 C1 H4 117.123
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability