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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-95.559081
Energy at 298.15K 
HF Energy-95.221448
Nuclear repulsion energy42.117095
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
(Å4/u)
Dep P Dep U
1 A' 3588 3353 0.35 94.22 0.11 0.20
2 A' 3189 2980 40.54 72.43 0.40 0.57
3 A' 3085 2883 73.75 110.31 0.11 0.19
4 A' 1709 1597 23.11 9.72 0.70 0.82
5 A' 1564 1462 6.78 20.99 0.72 0.84
6 A' 1514 1415 3.10 6.96 0.66 0.80
7 A' 1221 1141 10.09 4.84 0.50 0.67
8 A' 1105 1032 7.33 8.89 0.31 0.47
9 A' 895 836 165.34 5.06 0.55 0.71
10 A" 3690 3448 0.11 55.26 0.75 0.86
11 A" 3236 3024 29.61 60.81 0.75 0.86
12 A" 1584 1480 1.53 20.02 0.75 0.86
13 A" 1393 1302 0.03 4.56 0.75 0.86
14 A" 1000 934 0.05 0.53 0.75 0.86
15 A" 343 321 44.22 1.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14558.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 13603.6 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
3.46902 0.76446 0.73558

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 0.052 0.702 0.000
N2 0.052 -0.758 0.000
H3 -0.937 1.173 0.000
H4 0.589 1.056 0.876
H5 0.589 1.056 -0.876
H6 -0.457 -1.096 -0.808
H7 -0.457 -1.096 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46071.09471.08731.08732.03612.0361
N21.46072.16932.08562.08561.01231.0123
H31.09472.16931.76381.76382.45572.4557
H41.08732.08561.76381.75262.92632.3942
H51.08732.08561.76381.75262.39422.9263
H62.03611.01232.45572.92632.39421.6153
H72.03611.01232.45572.39422.92631.6153

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 109.499 C1 N2 H7 109.499
N2 C1 H3 115.439 N2 C1 H4 108.996
N2 C1 H5 108.996 H3 C1 H4 107.861
H3 C1 H5 107.861 H4 C1 H5 107.405
H6 N2 H7 105.840
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability