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

using model chemistry: CCSD=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-95.728729
Energy at 298.15K 
HF Energy-95.255864
Nuclear repulsion energy42.164143
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 CCSD=FULL/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/daug-cc-pVTZ
ABC
3.48444 0.76575 0.73605

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.703 0.000
N2 0.050 -0.756 0.000
H3 -0.943 1.159 0.000
H4 0.587 1.060 0.876
H5 0.587 1.060 -0.876
H6 -0.442 -1.105 -0.808
H7 -0.442 -1.105 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45911.09291.08741.08742.04112.0411
N21.45912.15712.08612.08611.00871.0087
H31.09292.15711.76561.76562.45572.4557
H41.08742.08611.76561.75222.92952.3980
H51.08742.08611.76561.75222.39802.9295
H62.04111.00872.45572.92952.39801.6160
H72.04111.00872.45572.39802.92951.6160

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 110.268 C1 N2 H7 110.268
N2 C1 H3 114.643 N2 C1 H4 109.141
N2 C1 H5 109.141 H3 C1 H4 108.158
H3 C1 H5 108.158 H4 C1 H5 107.357
H6 N2 H7 106.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability