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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-94.547680
Energy at 298.15K 
HF Energy-94.440347
Nuclear repulsion energy32.727304
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=FULLultrafine/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' 3452 3322 1.30      
2 A' 3171 3051 26.31      
3 A' 3060 2945 45.34      
4 A' 1684 1621 17.21      
5 A' 1483 1427 6.65      
6 A' 1370 1319 39.28      
7 A' 1072 1032 33.29      
8 A" 1159 1115 47.86      
9 A" 1095 1053 13.33      

Unscaled Zero Point Vibrational Energy (zpe) 8773.1 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 8442.3 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=FULLultrafine/aug-cc-pVDZ
ABC
6.51130 1.14927 0.97685

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.590 0.000
N2 0.057 -0.689 0.000
H3 -0.850 1.214 0.000
H4 1.019 1.114 0.000
H5 -0.905 -1.045 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27831.10031.09561.8964
N21.27832.10742.04321.0253
H31.10032.10741.87092.2596
H41.09562.04321.87092.8914
H51.89641.02532.25962.8914

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.335 N2 C1 H3 124.565
N2 C1 H4 118.583 H3 C1 H4 116.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability