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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-94.881691
Energy at 298.15K 
HF Energy-94.680402
Nuclear repulsion energy41.442079
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 MP2/3-21G*
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' 3442 3275 2.10 94.54 0.13 0.22
2 A' 3123 2971 35.29 72.80 0.26 0.41
3 A' 3013 2866 80.21 102.40 0.20 0.34
4 A' 1767 1681 15.87 12.74 0.66 0.80
5 A' 1604 1526 9.41 27.95 0.72 0.84
6 A' 1531 1457 1.66 10.69 0.62 0.76
7 A' 1205 1147 7.65 7.05 0.50 0.67
8 A' 1042 991 6.33 9.31 0.49 0.66
9 A' 794 756 207.19 7.89 0.31 0.47
10 A" 3542 3370 1.06 57.61 0.75 0.86
11 A" 3166 3012 29.58 60.41 0.75 0.86
12 A" 1628 1549 1.12 25.82 0.75 0.86
13 A" 1399 1331 0.34 7.38 0.75 0.86
14 A" 1004 955 0.01 1.14 0.75 0.86
15 A" 338 321 53.74 3.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14299.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 13603.2 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 MP2/3-21G*
ABC
3.42451 0.73440 0.70317

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.047 0.723 0.000
N2 0.047 -0.772 0.000
H3 -0.947 1.201 0.000
H4 0.590 1.069 0.884
H5 0.590 1.069 -0.884
H6 -0.419 -1.139 -0.832
H7 -0.419 -1.139 0.832

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.49491.10271.09351.09352.09212.0921
N21.49492.20872.11282.11281.02211.0221
H31.10272.20871.77811.77812.53862.5386
H41.09352.11281.77811.76762.97292.4280
H51.09352.11281.77811.76762.42802.9729
H62.09211.02212.53862.97292.42801.6648
H72.09211.02212.53862.42802.97291.6648

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 111.047 C1 N2 H7 111.047
N2 C1 H3 115.657 N2 C1 H4 108.433
N2 C1 H5 108.433 H3 C1 H4 108.114
H3 C1 H5 108.114 H4 C1 H5 107.845
H6 N2 H7 109.049
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability