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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-95.696879
Energy at 298.15K 
HF Energy-95.253203
Nuclear repulsion energy42.184006
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/6-311+G(3df,2p)
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' 3568 3363 0.56 105.25 0.07 0.12
2 A' 3146 2965 25.29 82.59 0.40 0.58
3 A' 3057 2882 68.70 141.79 0.07 0.13
4 A' 1667 1571 24.00 2.11 0.75 0.86
5 A' 1530 1442 6.63 4.95 0.73 0.84
6 A' 1479 1395 1.75 0.43 0.67 0.80
7 A' 1187 1119 5.76 0.27 0.22 0.36
8 A' 1095 1032 12.90 9.61 0.12 0.22
9 A' 834 786 147.48 1.38 0.62 0.76
10 A" 3663 3453 6.61 42.74 0.75 0.86
11 A" 3185 3003 20.87 50.65 0.75 0.86
12 A" 1549 1460 5.06 6.03 0.75 0.86
13 A" 1355 1278 0.08 0.69 0.75 0.86
14 A" 985 929 0.03 0.12 0.75 0.86
15 A" 302 284 32.73 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14300.1 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 13480.7 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/6-311+G(3df,2p)
ABC
3.49722 0.76680 0.73636

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.703 0.000
N2 0.049 -0.754 0.000
H3 -0.941 1.165 0.000
H4 0.586 1.059 0.875
H5 0.586 1.059 -0.875
H6 -0.435 -1.112 -0.810
H7 -0.435 -1.112 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45641.09231.08631.08632.04612.0461
N21.45642.15872.08322.08321.00991.0099
H31.09232.15871.76251.76252.46922.4692
H41.08632.08321.76251.74912.93222.4008
H51.08632.08321.76251.74912.40082.9322
H62.04611.00992.46922.93222.40081.6203
H72.04611.00992.46922.40082.93221.6203

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 110.810 C1 N2 H7 110.810
N2 C1 H3 115.020 N2 C1 H4 109.160
N2 C1 H5 109.160 H3 C1 H4 107.996
H3 C1 H5 107.996 H4 C1 H5 107.232
H6 N2 H7 106.676
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability