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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-94.136094
Energy at 298.15K 
HF Energy-94.029986
Nuclear repulsion energy40.914177
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/STO-3G
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' 3596 3197 15.79 41.13 0.09 0.17
2 A' 3510 3120 7.23 29.74 0.64 0.78
3 A' 3344 2972 9.67 33.80 0.04 0.07
4 A' 1917 1704 4.99 10.77 0.71 0.83
5 A' 1723 1531 3.46 16.99 0.75 0.86
6 A' 1634 1453 3.61 3.91 0.75 0.86
7 A' 1352 1202 14.41 4.30 0.73 0.84
8 A' 1159 1031 0.33 9.44 0.35 0.52
9 A' 1026 912 47.75 2.96 0.54 0.70
10 A" 3782 3362 16.89 27.08 0.75 0.86
11 A" 3550 3156 1.75 25.63 0.75 0.86
12 A" 1735 1542 0.34 15.88 0.75 0.86
13 A" 1538 1367 1.22 9.79 0.75 0.86
14 A" 1061 943 0.58 0.45 0.75 0.86
15 A" 354 315 36.52 1.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 15640.6 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 13902.9 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 MP2=FULL/STO-3G
ABC
3.22061 0.72112 0.69993

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.065 0.722 0.000
N2 0.065 -0.794 0.000
H3 -0.948 1.178 0.000
H4 0.605 1.080 0.896
H5 0.605 1.080 -0.896
H6 -0.553 -1.056 -0.819
H7 -0.553 -1.056 0.819

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.51601.11081.10561.10562.05272.0527
N21.51602.21722.14592.14591.05891.0589
H31.11082.21721.79511.79512.41232.4123
H41.10562.14591.79511.79262.97362.4303
H51.10562.14591.79511.79262.43032.9736
H62.05271.05892.41232.97362.43031.6379
H72.05271.05892.41232.43032.97361.6379

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 104.326 C1 N2 H7 104.326
N2 C1 H3 114.263 N2 C1 H4 108.873
N2 C1 H5 108.873 H3 C1 H4 108.178
H3 C1 H5 108.178 H4 C1 H5 108.326
H6 N2 H7 101.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability