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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-95.383764
Energy at 298.15K 
HF Energy-95.186343
Nuclear repulsion energy41.283780
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/LANL2DZ
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' 3541 3410 0.25 93.05 0.13 0.23
2 A' 3096 2982 59.14 71.24 0.35 0.52
3 A' 2983 2873 103.67 136.58 0.09 0.16
4 A' 1718 1655 31.48 8.75 0.70 0.82
5 A' 1537 1480 8.57 19.73 0.74 0.85
6 A' 1495 1439 2.34 6.47 0.74 0.85
7 A' 1170 1127 9.58 8.01 0.58 0.74
8 A' 1057 1018 10.47 13.37 0.35 0.51
9 A' 698 673 301.68 7.36 0.18 0.31
10 A" 3668 3533 0.80 47.24 0.75 0.86
11 A" 3148 3032 46.09 55.65 0.75 0.86
12 A" 1559 1502 4.31 18.54 0.75 0.86
13 A" 1353 1303 0.27 7.43 0.75 0.86
14 A" 967 931 0.93 0.79 0.75 0.86
15 A" 301 290 51.49 3.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14145.6 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 13623.6 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/LANL2DZ
ABC
3.43141 0.72933 0.69440

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.039 0.730 0.000
N2 0.039 -0.766 0.000
H3 -0.971 1.194 0.000
H4 0.584 1.081 0.891
H5 0.584 1.081 -0.891
H6 -0.350 -1.187 -0.845
H7 -0.350 -1.187 0.845

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.49531.11101.10201.10202.13012.1301
N21.49532.20412.12192.12191.02091.0209
H31.11102.20411.79521.79522.60092.6009
H41.10202.12191.79521.78163.00492.4535
H51.10202.12191.79521.78162.45353.0049
H62.13011.02092.60093.00492.45351.6895
H72.13011.02092.60092.45353.00491.6895

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 114.357 C1 N2 H7 114.357
N2 C1 H3 114.691 N2 C1 H4 108.618
N2 C1 H5 108.618 H3 C1 H4 108.424
H3 C1 H5 108.424 H4 C1 H5 107.867
H6 N2 H7 111.666
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability