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

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)
 hartrees
Energy at 0K-95.641734
Energy at 298.15K 
HF Energy-95.226684
Nuclear repulsion energy41.920528
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)/6-31G(2df,p)
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' 3528 3528        
2 A' 3116 3116        
3 A' 3029 3029        
4 A' 1688 1688        
5 A' 1525 1525        
6 A' 1479 1479        
7 A' 1202 1202        
8 A' 1075 1075        
9 A' 893 893        
10 A" 3611 3611        
11 A" 3155 3155        
12 A" 1544 1544        
13 A" 1372 1372        
14 A" 985 985        
15 A" 314 314        

Unscaled Zero Point Vibrational Energy (zpe) 14257.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14257.9 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)/6-31G(2df,p)
ABC
3.43055 0.75650 0.72919

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.706 0.000
N2 0.053 -0.764 0.000
H3 -0.942 1.174 0.000
H4 0.593 1.063 0.881
H5 0.593 1.063 -0.881
H6 -0.469 -1.092 -0.806
H7 -0.469 -1.092 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46961.09961.09331.09332.03852.0385
N21.46962.17812.09862.09861.01521.0152
H31.09962.17811.77331.77332.45092.4509
H41.09332.09861.77331.76222.93582.4038
H51.09332.09861.77331.76222.40382.9358
H62.03851.01522.45092.93582.40381.6121
H72.03851.01522.45092.40382.93581.6121

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 108.870 C1 N2 H7 108.870
N2 C1 H3 115.185 N2 C1 H4 109.057
N2 C1 H5 109.057 H3 C1 H4 107.936
H3 C1 H5 107.936 H4 C1 H5 107.398
H6 N2 H7 105.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability