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

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-95.582784
Energy at 298.15K-95.588482
HF Energy-95.221508
Nuclear repulsion energy42.120190
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 MP3=FULL/6-31G**
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' 3611 3611 0.79      
2 A' 3189 3189 43.08      
3 A' 3094 3094 73.45      
4 A' 1725 1725 23.32      
5 A' 1569 1569 6.27      
6 A' 1523 1523 2.92      
7 A' 1227 1227 12.14      
8 A' 1109 1109 7.94      
9 A' 904 904 158.67      
10 A" 3698 3698 0.06      
11 A" 3231 3231 33.36      
12 A" 1587 1587 1.41      
13 A" 1402 1402 0.02      
14 A" 1003 1003 0.12      
15 A" 339 339 43.46      

Unscaled Zero Point Vibrational Energy (zpe) 14604.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14604.6 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 MP3=FULL/6-31G**
ABC
3.47271 0.76386 0.73507

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.703 0.000
N2 0.052 -0.759 0.000
H3 -0.938 1.169 0.000
H4 0.588 1.058 0.876
H5 0.588 1.058 -0.876
H6 -0.456 -1.096 -0.807
H7 -0.456 -1.096 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46201.09391.08691.08692.03572.0357
N21.46202.16712.08712.08711.01081.0108
H31.09392.16711.76341.76342.45212.4521
H41.08692.08711.76341.75242.92572.3943
H51.08692.08711.76341.75242.39432.9257
H62.03571.01082.45212.92572.39431.6135
H72.03571.01082.45212.39432.92571.6135

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 109.468 C1 N2 H7 109.468
N2 C1 H3 115.210 N2 C1 H4 109.047
N2 C1 H5 109.047 H3 C1 H4 107.917
H3 C1 H5 107.917 H4 C1 H5 107.435
H6 N2 H7 105.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability