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All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/cc-pVDZ
 hartrees
Energy at 0K-95.587730
Energy at 298.15K-95.593413
HF Energy-95.220199
Nuclear repulsion energy41.639232
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(TQ)/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' 3462 3462        
2 A' 3085 3085        
3 A' 2991 2991        
4 A' 1659 1659        
5 A' 1490 1490        
6 A' 1452 1452        
7 A' 1198 1198        
8 A' 1071 1071        
9 A' 913 913        
10 A" 3542 3542        
11 A" 3126 3126        
12 A" 1509 1509        
13 A" 1365 1365        
14 A" 979 979        
15 A" 336 336        

Unscaled Zero Point Vibrational Energy (zpe) 14088.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14088.2 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(TQ)/cc-pVDZ
ABC
3.34687 0.74994 0.72448

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.705 0.000
N2 0.056 -0.769 0.000
H3 -0.948 1.186 0.000
H4 0.603 1.067 0.890
H5 0.603 1.067 -0.890
H6 -0.493 -1.084 -0.808
H7 -0.493 -1.084 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47401.11321.10621.10622.03832.0383
N21.47402.19762.11292.11291.02651.0265
H31.11322.19761.79271.79272.45182.4518
H41.10622.11291.79271.78062.95212.4162
H51.10622.11291.79271.78062.41622.9521
H62.03831.02652.45182.95212.41621.6159
H72.03831.02652.45182.41622.95211.6159

picture of methyl amine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 107.868 C1 N2 H7 107.868
N2 C1 H3 115.588 N2 C1 H4 109.123
N2 C1 H5 109.123 H3 C1 H4 107.749
H3 C1 H5 107.749 H4 C1 H5 107.191
H6 N2 H7 103.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability