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

using model chemistry: QCISD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-95.696955
Energy at 298.15K-95.702589
HF Energy-95.252932
Nuclear repulsion energy41.962628
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(T)/cc-pVTZ
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' 3499 3319        
2 A' 3079 2921        
3 A' 2995 2842        
4 A' 1666 1581        
5 A' 1507 1430        
6 A' 1457 1383        
7 A' 1187 1126        
8 A' 1065 1011        
9 A' 877 832        
10 A" 3580 3396        
11 A" 3115 2954        
12 A" 1528 1449        
13 A" 1359 1289        
14 A" 976 926        
15 A" 300 285        

Unscaled Zero Point Vibrational Energy (zpe) 14094.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 13370.3 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 QCISD(T)/cc-pVTZ
ABC
3.44740 0.75725 0.72966

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.706 0.000
N2 0.053 -0.763 0.000
H3 -0.941 1.171 0.000
H4 0.592 1.063 0.878
H5 0.592 1.063 -0.878
H6 -0.463 -1.096 -0.806
H7 -0.463 -1.096 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46881.09721.09101.09102.04082.0408
N21.46882.17432.09662.09661.01371.0137
H31.09722.17431.77061.77062.45372.4537
H41.09102.09661.77061.75672.93512.4045
H51.09102.09661.77061.75672.40452.9351
H62.04081.01372.45372.93512.40451.6127
H72.04081.01372.45372.40452.93511.6127

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 109.213 C1 N2 H7 109.213
N2 C1 H3 115.088 N2 C1 H4 109.091
N2 C1 H5 109.091 H3 C1 H4 108.029
H3 C1 H5 108.029 H4 C1 H5 107.234
H6 N2 H7 105.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability