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

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-95.788693
Energy at 298.15K 
HF Energy-95.260899
Nuclear repulsion energy42.134417
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(T)=FULL/cc-pVQZ
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' 3525 3403        
2 A' 3096 2989        
3 A' 3014 2910        
4 A' 1673 1616        
5 A' 1515 1463        
6 A' 1466 1415        
7 A' 1188 1147        
8 A' 1076 1039        
9 A' 861 832        
10 A" 3605 3481        
11 A" 3132 3024        
12 A" 1532 1480        
13 A" 1360 1314        
14 A" 980 946        
15 A" 299 289        

Unscaled Zero Point Vibrational Energy (zpe) 14160.4 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 13673.3 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 CCSD(T)=FULL/cc-pVQZ
ABC
3.48073 0.76411 0.73514

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.703 0.000
N2 0.051 -0.757 0.000
H3 -0.940 1.165 0.000
H4 0.589 1.060 0.875
H5 0.589 1.060 -0.875
H6 -0.449 -1.101 -0.807
H7 -0.449 -1.101 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46101.09311.08731.08732.03932.0393
N21.46102.16282.08742.08741.00971.0097
H31.09312.16281.76491.76492.45542.4554
H41.08732.08741.76491.75032.92872.3984
H51.08732.08741.76491.75032.39842.9287
H62.03931.00972.45542.92872.39841.6139
H72.03931.00972.45542.39842.92871.6139

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 109.919 C1 N2 H7 109.919
N2 C1 H3 114.970 N2 C1 H4 109.119
N2 C1 H5 109.119 H3 C1 H4 108.081
H3 C1 H5 108.081 H4 C1 H5 107.196
H6 N2 H7 106.113
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability