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

using model chemistry: MP2=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-95.376189
Energy at 298.15K 
HF Energy-95.169220
Nuclear repulsion energy41.631781
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 MP2=FULL/6-31G
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' 3558 3380 0.12 100.55 0.13 0.24
2 A' 3114 2958 45.50 79.41 0.30 0.46
3 A' 3002 2852 95.87 125.12 0.16 0.28
4 A' 1756 1669 25.11 10.02 0.69 0.82
5 A' 1570 1492 9.26 26.41 0.70 0.83
6 A' 1527 1451 1.96 11.07 0.65 0.79
7 A' 1196 1136 10.21 9.12 0.53 0.69
8 A' 1080 1026 7.37 8.75 0.39 0.56
9 A' 717 681 295.01 7.86 0.30 0.46
10 A" 3678 3494 0.38 55.44 0.75 0.86
11 A" 3163 3005 35.97 65.04 0.75 0.86
12 A" 1595 1515 1.84 24.27 0.75 0.86
13 A" 1386 1317 0.12 6.24 0.75 0.86
14 A" 993 944 0.45 1.02 0.75 0.86
15 A" 315 299 52.39 4.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14324.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 13610.0 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 MP2=FULL/6-31G
ABC
3.47664 0.74400 0.70823

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.039 0.720 0.000
N2 0.039 -0.758 0.000
H3 -0.962 1.191 0.000
H4 0.581 1.074 0.885
H5 0.581 1.074 -0.885
H6 -0.352 -1.175 -0.839
H7 -0.352 -1.175 0.839

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47771.10571.09651.09652.10872.1087
N21.47772.19042.10522.10521.01501.0150
H31.10572.19041.78211.78212.58292.5829
H41.09652.10521.78211.77012.98312.4351
H51.09652.10521.78211.77012.43512.9831
H62.10871.01502.58292.98312.43511.6774
H72.10871.01502.58292.43512.98311.6774

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 114.265 C1 N2 H7 114.265
N2 C1 H3 115.204 N2 C1 H4 108.837
N2 C1 H5 108.837 H3 C1 H4 108.039
H3 C1 H5 108.039 H4 C1 H5 107.637
H6 N2 H7 111.437
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability