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

using model chemistry: MP3=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-95.650021
Energy at 298.15K-95.655717
HF Energy-95.242009
Nuclear repulsion energy42.015032
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/6-311G**
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' 3578 3578 0.65      
2 A' 3130 3130 41.02      
3 A' 3041 3041 75.26      
4 A' 1685 1685 22.75      
5 A' 1526 1526 6.21      
6 A' 1492 1492 2.34      
7 A' 1211 1211 12.36      
8 A' 1101 1101 9.48      
9 A' 909 909 143.10      
10 A" 3656 3656 0.00      
11 A" 3167 3167 34.43      
12 A" 1545 1545 2.58      
13 A" 1385 1385 0.13      
14 A" 996 996 0.21      
15 A" 335 335 38.64      

Unscaled Zero Point Vibrational Energy (zpe) 14378.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14378.7 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/6-311G**
ABC
3.44511 0.76076 0.73248

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.703 0.000
N2 0.052 -0.761 0.000
H3 -0.944 1.169 0.000
H4 0.592 1.063 0.880
H5 0.592 1.063 -0.880
H6 -0.458 -1.095 -0.807
H7 -0.458 -1.095 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46421.09961.09291.09292.03672.0367
N21.46422.17152.09552.09551.01201.0120
H31.09962.17151.77321.77322.45262.4526
H41.09292.09551.77321.75952.93382.4012
H51.09292.09551.77321.75952.40122.9338
H62.03671.01202.45262.93382.40121.6150
H72.03671.01202.45262.40122.93381.6150

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 109.313 C1 N2 H7 109.313
N2 C1 H3 115.033 N2 C1 H4 109.207
N2 C1 H5 109.207 H3 C1 H4 107.948
H3 C1 H5 107.948 H4 C1 H5 107.217
H6 N2 H7 105.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability