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

using model chemistry: QCISD/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/Def2TZVPP
 hartrees
Energy at 0K-95.685693
Energy at 298.15K 
HF Energy-95.257161
Nuclear repulsion energy42.063312
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/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' 3539 3539 0.21      
2 A' 3098 3098 33.93      
3 A' 3018 3018 70.37      
4 A' 1684 1684 20.14      
5 A' 1521 1521 5.61      
6 A' 1479 1479 1.92      
7 A' 1197 1197 8.59      
8 A' 1081 1081 9.90      
9 A' 874 874 141.30      
10 A" 3618 3618 0.74      
11 A" 3134 3134 29.41      
12 A" 1540 1540 3.24      
13 A" 1370 1370 0.05      
14 A" 986 986 0.03      
15 A" 304 304 34.48      

Unscaled Zero Point Vibrational Energy (zpe) 14221.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14221.1 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/Def2TZVPP
ABC
3.46830 0.76136 0.73257

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.705 0.000
N2 0.051 -0.759 0.000
H3 -0.942 1.166 0.000
H4 0.589 1.062 0.878
H5 0.589 1.062 -0.878
H6 -0.451 -1.102 -0.807
H7 -0.451 -1.102 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46391.09531.08941.08942.04162.0416
N21.46392.16612.09202.09201.01061.0106
H31.09532.16611.76781.76782.45652.4565
H41.08942.09201.76781.75522.93312.4021
H51.08942.09201.76781.75522.40212.9331
H62.04161.01062.45652.93312.40211.6142
H72.04161.01062.45652.40212.93311.6142

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 109.831 C1 N2 H7 109.831
N2 C1 H3 114.880 N2 C1 H4 109.157
N2 C1 H5 109.157 H3 C1 H4 108.027
H3 C1 H5 108.027 H4 C1 H5 107.331
H6 N2 H7 105.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability