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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-94.368871
Energy at 298.15K 
HF Energy-94.037692
Nuclear repulsion energy32.622346
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=FULL/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' 3445 3445 3.74      
2 A' 3182 3182 36.10      
3 A' 3078 3078 37.41      
4 A' 1716 1716 15.10      
5 A' 1494 1494 3.00      
6 A' 1397 1397 38.95      
7 A' 1081 1081 31.26      
8 A" 1172 1172 43.24      
9 A" 1079 1079 12.66      

Unscaled Zero Point Vibrational Energy (zpe) 8821.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8821.5 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 CCSD=FULL/cc-pVDZ
ABC
6.42212 1.14486 0.97165

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.589 0.000
N2 0.057 -0.693 0.000
H3 -0.846 1.227 0.000
H4 1.024 1.116 0.000
H5 -0.920 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28171.10591.10151.8849
N21.28172.12152.05141.0314
H31.10592.12151.87362.2509
H41.10152.05141.87362.8907
H51.88491.03142.25092.8907

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 108.670 N2 C1 H3 125.224
N2 C1 H4 118.613 H3 C1 H4 116.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability