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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-94.532446
Energy at 298.15K 
HF Energy-94.429990
Nuclear repulsion energy32.720860
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 B2PLYP=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' 3427 3285 2.74      
2 A' 3159 3028 38.63      
3 A' 3051 2924 45.06      
4 A' 1703 1633 18.76      
5 A' 1485 1423 3.51      
6 A' 1380 1323 43.38      
7 A' 1073 1029 32.15      
8 A" 1173 1124 43.29      
9 A" 1085 1040 12.43      

Unscaled Zero Point Vibrational Energy (zpe) 8767.7 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8403.9 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 B2PLYP=FULL/cc-pVDZ
ABC
6.47056 1.15170 0.97768

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.690 0.000
H3 -0.842 1.228 0.000
H4 1.023 1.111 0.000
H5 -0.915 -1.030 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27621.10421.09961.8862
N21.27622.11802.04351.0297
H31.10422.11801.86892.2594
H41.09962.04351.86892.8880
H51.88621.02972.25942.8880

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.299 N2 C1 H3 125.528
N2 C1 H4 118.470 H3 C1 H4 116.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability