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

using model chemistry: QCISD/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 QCISD/daug-cc-pVTZ
 hartrees
Energy at 0K-95.691773
Energy at 298.15K 
HF Energy-95.255581
Nuclear repulsion energy42.017336
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 QCISD/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/daug-cc-pVTZ
ABC
3.46339 0.75976 0.73058

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.706 0.000
N2 0.051 -0.759 0.000
H3 -0.945 1.165 0.000
H4 0.589 1.063 0.879
H5 0.589 1.063 -0.879
H6 -0.447 -1.107 -0.809
H7 -0.447 -1.107 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46541.09591.09021.09022.04752.0475
N21.46542.16602.09322.09321.01181.0118
H31.09592.16601.77011.77012.46272.4627
H41.09022.09321.77011.75752.93802.4057
H51.09022.09321.77011.75752.40572.9380
H62.04751.01182.46272.93802.40571.6187
H72.04751.01182.46272.40572.93801.6187

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 110.137 C1 N2 H7 110.137
N2 C1 H3 114.717 N2 C1 H4 109.099
N2 C1 H5 109.099 H3 C1 H4 108.132
H3 C1 H5 108.132 H4 C1 H5 107.420
H6 N2 H7 106.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability