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

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-95.630457
Energy at 298.15K-95.636129
HF Energy-95.226875
Nuclear repulsion energy41.983875
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 QCISD/6-31G(2df,p)
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' 3549 3362 0.21      
2 A' 3126 2962 34.16      
3 A' 3041 2881 61.31      
4 A' 1700 1611 21.31      
5 A' 1535 1454 5.37      
6 A' 1492 1413 1.51      
7 A' 1210 1147 11.12      
8 A' 1087 1030 6.90      
9 A' 899 852 139.10      
10 A" 3630 3439 0.33      
11 A" 3164 2998 25.65      
12 A" 1553 1471 2.10      
13 A" 1382 1309 0.06      
14 A" 992 940 0.00      
15 A" 322 305 36.16      

Unscaled Zero Point Vibrational Energy (zpe) 14340.7 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 13586.4 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 QCISD/6-31G(2df,p)
ABC
3.44235 0.75916 0.73136

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.703 0.000
N2 0.051 -0.759 0.000
H3 -0.942 1.174 0.000
H4 0.590 1.063 0.880
H5 0.590 1.063 -0.880
H6 -0.451 -1.102 -0.809
H7 -0.451 -1.102 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46271.09931.09261.09262.04122.0412
N21.46272.17382.09392.09391.01181.0118
H31.09932.17381.77061.77062.46562.4656
H41.09262.09391.77061.75922.93642.4033
H51.09262.09391.77061.75922.40332.9364
H62.04121.01182.46562.93642.40331.6180
H72.04121.01182.46562.40332.93641.6180

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 109.817 C1 N2 H7 109.817
N2 C1 H3 115.366 N2 C1 H4 109.202
N2 C1 H5 109.202 H3 C1 H4 107.767
H3 C1 H5 107.767 H4 C1 H5 107.235
H6 N2 H7 106.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability