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

using model chemistry: QCISD(T)/Def2TZVPP

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)/Def2TZVPP
 hartrees
Energy at 0K-95.700090
Energy at 298.15K 
HF Energy-95.256904
Nuclear repulsion energy41.973974
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)/Def2TZVPP
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' 3507 3507        
2 A' 3083 3083        
3 A' 3000 3000        
4 A' 1666 1666        
5 A' 1507 1507        
6 A' 1463 1463        
7 A' 1186 1186        
8 A' 1066 1066        
9 A' 868 868        
10 A" 3588 3588        
11 A" 3119 3119        
12 A" 1527 1527        
13 A" 1357 1357        
14 A" 977 977        
15 A" 296 296        

Unscaled Zero Point Vibrational Energy (zpe) 14105.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14105.2 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(T)/Def2TZVPP
ABC
3.45183 0.75777 0.72956

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.707 0.000
N2 0.052 -0.762 0.000
H3 -0.943 1.169 0.000
H4 0.591 1.063 0.879
H5 0.591 1.063 -0.879
H6 -0.457 -1.101 -0.808
H7 -0.457 -1.101 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46821.09681.09071.09072.04402.0440
N21.46822.17152.09542.09541.01301.0130
H31.09682.17151.77081.77082.45742.4574
H41.09072.09541.77081.75802.93642.4047
H51.09072.09541.77081.75802.40472.9364
H62.04401.01302.45742.93642.40471.6152
H72.04401.01302.45742.40472.93641.6152

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 109.564 C1 N2 H7 109.564
N2 C1 H3 114.912 N2 C1 H4 109.046
N2 C1 H5 109.046 H3 C1 H4 108.094
H3 C1 H5 108.094 H4 C1 H5 107.394
H6 N2 H7 105.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability