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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-95.528121
Energy at 298.15K-95.533815
HF Energy-95.209072
Nuclear repulsion energy41.931538
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 MP3/6-31G*
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' 3534 3317 0.79      
2 A' 3149 2956 38.74      
3 A' 3054 2867 71.94      
4 A' 1741 1634 27.36      
5 A' 1560 1465 6.56      
6 A' 1516 1423 1.63      
7 A' 1225 1150 12.92      
8 A' 1104 1036 7.39      
9 A' 919 862 167.23      
10 A" 3620 3398 0.04      
11 A" 3190 2994 30.55      
12 A" 1577 1480 2.23      
13 A" 1401 1315 0.06      
14 A" 1001 940 0.00      
15 A" 338 317 47.20      

Unscaled Zero Point Vibrational Energy (zpe) 14464.6 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 13576.5 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 MP3/6-31G*
ABC
3.42874 0.75867 0.73000

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.705 0.000
N2 0.052 -0.761 0.000
H3 -0.944 1.174 0.000
H4 0.593 1.060 0.882
H5 0.593 1.060 -0.882
H6 -0.458 -1.100 -0.812
H7 -0.458 -1.100 0.812

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46631.10081.09341.09342.04442.0444
N21.46632.17652.09412.09411.01721.0172
H31.10082.17651.77541.77542.46352.4635
H41.09342.09411.77541.76302.93922.4034
H51.09342.09411.77541.76302.40342.9392
H62.04441.01722.46352.93922.40341.6236
H72.04441.01722.46352.40342.93921.6236

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 109.488 C1 N2 H7 109.488
N2 C1 H3 115.221 N2 C1 H4 108.923
N2 C1 H5 108.923 H3 C1 H4 108.024
H3 C1 H5 108.024 H4 C1 H5 107.463
H6 N2 H7 105.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability