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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-95.604262
Energy at 298.15K-95.609903
HF Energy-95.230197
Nuclear repulsion energy41.766935
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/aug-cc-pVDZ
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' 3541 3541 1.04      
2 A' 3120 3120 33.34      
3 A' 3037 3037 71.20      
4 A' 1669 1669 20.10      
5 A' 1500 1500 5.57      
6 A' 1457 1457 2.35      
7 A' 1181 1181 7.89      
8 A' 1081 1081 11.19      
9 A' 861 861 125.78      
10 A" 3624 3624 1.17      
11 A" 3156 3156 29.12      
12 A" 1518 1518 3.57      
13 A" 1356 1356 0.06      
14 A" 976 976 0.04      
15 A" 309 309 32.32      

Unscaled Zero Point Vibrational Energy (zpe) 14192.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14192.9 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/aug-cc-pVDZ
ABC
3.40921 0.75183 0.72344

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.709 0.000
N2 0.051 -0.763 0.000
H3 -0.951 1.175 0.000
H4 0.596 1.068 0.886
H5 0.596 1.068 -0.886
H6 -0.454 -1.111 -0.812
H7 -0.454 -1.111 0.812

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47211.10581.10011.10012.05552.0555
N21.47212.18242.10582.10581.01761.0176
H31.10582.18241.78601.78602.47632.4763
H41.10012.10581.78601.77202.95482.4191
H51.10012.10581.78601.77202.41912.9548
H62.05551.01762.47632.95482.41911.6247
H72.05551.01762.47632.41912.95481.6247

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 109.956 C1 N2 H7 109.956
N2 C1 H3 114.942 N2 C1 H4 109.048
N2 C1 H5 109.048 H3 C1 H4 108.120
H3 C1 H5 108.120 H4 C1 H5 107.298
H6 N2 H7 105.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability