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

using model chemistry: QCISD(TQ)/6-31+G**

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)/6-31+G**
 hartrees
Energy at 0K-95.596228
Energy at 298.15K-95.601885
HF Energy-95.225461
Nuclear repulsion energy41.900223
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)/6-31+G**
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' 3548 3548        
2 A' 3136 3136        
3 A' 3045 3045        
4 A' 1701 1701        
5 A' 1537 1537        
6 A' 1494 1494        
7 A' 1199 1199        
8 A' 1074 1074        
9 A' 879 879        
10 A" 3644 3644        
11 A" 3179 3179        
12 A" 1556 1556        
13 A" 1373 1373        
14 A" 981 981        
15 A" 321 321        

Unscaled Zero Point Vibrational Energy (zpe) 14333.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14333.2 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)/6-31+G**
ABC
3.44889 0.75554 0.72553

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.710 0.000
N2 0.050 -0.760 0.000
H3 -0.945 1.173 0.000
H4 0.589 1.061 0.881
H5 0.589 1.061 -0.881
H6 -0.440 -1.115 -0.816
H7 -0.440 -1.115 0.816

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47041.09761.09101.09102.05802.0580
N21.47042.17442.09372.09371.01531.0153
H31.09762.17441.77321.77322.48082.4808
H41.09102.09371.77321.76222.94472.4077
H51.09102.09371.77321.76222.40772.9447
H62.05801.01532.48082.94472.40771.6311
H72.05801.01532.48082.40772.94471.6311

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 110.435 C1 N2 H7 110.435
N2 C1 H3 114.943 N2 C1 H4 108.745
N2 C1 H5 108.745 H3 C1 H4 108.233
H3 C1 H5 108.233 H4 C1 H5 107.719
H6 N2 H7 106.889
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability