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

using model chemistry: MP2=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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-95.579500
Energy at 298.15K 
HF Energy-95.230186
Nuclear repulsion energy41.781210
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/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' 3519 3411 0.85 124.65 0.06 0.12
2 A' 3134 3038 29.80 85.48 0.42 0.59
3 A' 3042 2948 72.02 161.32 0.05 0.10
4 A' 1649 1598 19.30 2.63 0.74 0.85
5 A' 1497 1451 6.00 4.64 0.71 0.83
6 A' 1447 1402 2.45 0.45 0.59 0.74
7 A' 1174 1138 6.40 0.35 0.11 0.19
8 A' 1077 1044 11.49 11.64 0.12 0.22
9 A' 844 818 129.43 0.89 0.43 0.60
10 A" 3617 3506 2.91 44.35 0.75 0.86
11 A" 3174 3077 24.84 52.46 0.75 0.86
12 A" 1516 1470 3.92 5.66 0.75 0.86
13 A" 1343 1302 0.11 0.43 0.75 0.86
14 A" 972 942 0.01 0.11 0.75 0.86
15 A" 312 302 32.08 0.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14158.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 13722.4 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 MP2=FULL/aug-cc-pVDZ
ABC
3.41177 0.75278 0.72420

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=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 -0.762 0.000
H3 -0.950 1.177 0.000
H4 0.596 1.065 0.885
H5 0.596 1.065 -0.885
H6 -0.453 -1.113 -0.813
H7 -0.453 -1.113 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47071.10491.09901.09902.05732.0573
N21.47072.18232.10242.10241.01901.0190
H31.10492.18231.78471.78472.48022.4802
H41.09902.10241.78471.77052.95442.4185
H51.09902.10241.78471.77052.41852.9544
H62.05731.01902.48022.95442.41851.6263
H72.05731.01902.48022.41852.95441.6263

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 110.119 C1 N2 H7 110.119
N2 C1 H3 115.098 N2 C1 H4 108.935
N2 C1 H5 108.935 H3 C1 H4 108.146
H3 C1 H5 108.146 H4 C1 H5 107.314
H6 N2 H7 105.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability