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

using model chemistry: MP2=FULL/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=FULL/3-21G*
 hartrees
Energy at 0K-94.885094
Energy at 298.15K 
HF Energy-94.680430
Nuclear repulsion energy41.449424
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/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' 3444 3265 2.05 94.45 0.13 0.22
2 A' 3124 2961 35.23 72.74 0.26 0.41
3 A' 3013 2857 80.18 102.43 0.20 0.33
4 A' 1767 1675 15.91 12.72 0.66 0.80
5 A' 1604 1521 9.43 27.95 0.72 0.84
6 A' 1532 1452 1.64 10.71 0.62 0.76
7 A' 1206 1143 7.63 7.05 0.50 0.67
8 A' 1042 988 6.20 9.26 0.49 0.66
9 A' 793 752 208.07 7.89 0.31 0.47
10 A" 3544 3359 1.01 57.54 0.75 0.86
11 A" 3166 3002 29.49 60.35 0.75 0.86
12 A" 1628 1544 1.13 25.81 0.75 0.86
13 A" 1399 1326 0.34 7.37 0.75 0.86
14 A" 1004 952 0.02 1.14 0.75 0.86
15 A" 337 320 53.75 3.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14301.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 13557.7 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/3-21G*
ABC
3.42605 0.73469 0.70340

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 -0.771 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
C11.49451.10261.09341.09342.09202.0920
N21.49452.20822.11252.11251.02201.0220
H31.10262.20821.77781.77782.53892.5389
H41.09342.11251.77781.76722.97262.4278
H51.09342.11251.77781.76722.42782.9726
H62.09201.02202.53892.97262.42781.6649
H72.09201.02202.53892.42782.97261.6649

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 111.080 C1 N2 H7 111.080
N2 C1 H3 115.660 N2 C1 H4 108.442
N2 C1 H5 108.442 H3 C1 H4 108.107
H3 C1 H5 108.107 H4 C1 H5 107.837
H6 N2 H7 109.080
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability