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

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-95.679746
Energy at 298.15K-95.685400
HF Energy-95.253356
Nuclear repulsion energy42.109987
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/cc-pVTZ
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' 3568 3370 0.14      
2 A' 3124 2951 34.44      
3 A' 3042 2874 67.94      
4 A' 1688 1595 20.72      
5 A' 1525 1441 5.64      
6 A' 1477 1396 1.59      
7 A' 1200 1133 9.65      
8 A' 1089 1029 9.53      
9 A' 881 833 139.87      
10 A" 3646 3445 0.85      
11 A" 3159 2984 27.92      
12 A" 1544 1459 3.27      
13 A" 1374 1298 0.10      
14 A" 988 933 0.01      
15 A" 308 291 34.16      

Unscaled Zero Point Vibrational Energy (zpe) 14306.5 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 13515.3 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/cc-pVTZ
ABC
3.47875 0.76241 0.73407

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

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 -0.939 1.167 0.000
H4 0.589 1.062 0.875
H5 0.589 1.062 -0.875
H6 -0.454 -1.098 -0.805
H7 -0.454 -1.098 0.805

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46301.09371.08781.08782.03672.0367
N21.46302.16602.09112.09111.00911.0091
H31.09372.16601.76431.76432.45142.4514
H41.08782.09111.76431.75022.92842.3995
H51.08782.09111.76431.75022.39952.9284
H62.03671.00912.45142.92842.39951.6100
H72.03671.00912.45142.39952.92841.6100

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 109.576 C1 N2 H7 109.576
N2 C1 H3 115.048 N2 C1 H4 109.244
N2 C1 H5 109.244 H3 C1 H4 107.949
H3 C1 H5 107.949 H4 C1 H5 107.116
H6 N2 H7 105.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability