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

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-95.615548
Energy at 298.15K 
HF Energy-95.241727
Nuclear repulsion energy41.915972
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 CCSD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3531 3531 1.33      
2 A' 3095 3095 42.09      
3 A' 3007 3007 78.18      
4 A' 1677 1677 21.62      
5 A' 1521 1521 6.05      
6 A' 1486 1486 2.64      
7 A' 1207 1207 12.72      
8 A' 1087 1087 8.45      
9 A' 909 909 139.16      
10 A" 3610 3610 0.19      
11 A" 3132 3132 36.42      
12 A" 1541 1541 2.24      
13 A" 1380 1380 0.11      
14 A" 991 991 0.30      
15 A" 334 334 38.01      

Unscaled Zero Point Vibrational Energy (zpe) 14253.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14253.3 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 CCSD/6-311G**
ABC
3.42549 0.75732 0.72942

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.705 0.000
N2 0.053 -0.763 0.000
H3 -0.946 1.171 0.000
H4 0.593 1.064 0.882
H5 0.593 1.064 -0.882
H6 -0.463 -1.096 -0.809
H7 -0.463 -1.096 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46781.10201.09511.09512.04052.0405
N21.46782.17662.09952.09951.01511.0151
H31.10202.17661.77731.77732.45532.4553
H41.09512.09951.77731.76412.93932.4055
H51.09512.09951.77731.76412.40552.9393
H62.04051.01512.45532.93932.40551.6174
H72.04051.01512.45532.40552.93931.6174

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 109.168 C1 N2 H7 109.168
N2 C1 H3 115.026 N2 C1 H4 109.137
N2 C1 H5 109.137 H3 C1 H4 107.982
H3 C1 H5 107.982 H4 C1 H5 107.306
H6 N2 H7 105.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability