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

using model chemistry: QCISD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-95.634655
Energy at 298.15K-95.640321
HF Energy-95.250006
Nuclear repulsion energy41.915039
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)/TZVP
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' 3506 3376        
2 A' 3093 2979        
3 A' 3005 2894        
4 A' 1664 1602        
5 A' 1508 1452        
6 A' 1481 1427        
7 A' 1201 1156        
8 A' 1065 1025        
9 A' 892 859        
10 A" 3594 3462        
11 A" 3132 3017        
12 A" 1528 1472        
13 A" 1368 1318        
14 A" 982 946        
15 A" 323 311        

Unscaled Zero Point Vibrational Energy (zpe) 14169.5 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 13648.1 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)/TZVP
ABC
3.44067 0.75644 0.72740

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.708 0.000
N2 0.051 -0.762 0.000
H3 -0.945 1.171 0.000
H4 0.591 1.063 0.881
H5 0.591 1.063 -0.881
H6 -0.451 -1.105 -0.813
H7 -0.451 -1.105 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46941.09901.09231.09232.04912.0491
N21.46942.17452.09672.09671.01491.0149
H31.09902.17451.77401.77402.46712.4671
H41.09232.09671.77401.76162.94162.4063
H51.09232.09671.77401.76162.40632.9416
H62.04911.01492.46712.94162.40631.6252
H72.04911.01492.46712.40632.94161.6252

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 109.789 C1 N2 H7 109.789
N2 C1 H3 114.936 N2 C1 H4 108.981
N2 C1 H5 108.981 H3 C1 H4 108.105
H3 C1 H5 108.105 H4 C1 H5 107.486
H6 N2 H7 106.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability