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

using model chemistry: CCSD(T)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-95.586989
Energy at 298.15K-95.592673
HF Energy-95.220222
Nuclear repulsion energy41.646803
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)/cc-pVDZ
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' 3465 3391        
2 A' 3085 3020        
3 A' 2991 2928        
4 A' 1660 1625        
5 A' 1491 1459        
6 A' 1452 1422        
7 A' 1199 1173        
8 A' 1072 1049        
9 A' 914 894        
10 A" 3545 3470        
11 A" 3127 3060        
12 A" 1510 1478        
13 A" 1365 1337        
14 A" 979 958        
15 A" 337 329        

Unscaled Zero Point Vibrational Energy (zpe) 14095.0 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 13796.2 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)/cc-pVDZ
ABC
3.34769 0.75028 0.72480

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.705 0.000
N2 0.056 -0.769 0.000
H3 -0.948 1.186 0.000
H4 0.603 1.067 0.890
H5 0.603 1.067 -0.890
H6 -0.493 -1.084 -0.808
H7 -0.493 -1.084 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47351.11321.10611.10612.03792.0379
N21.47352.19722.11262.11261.02631.0263
H31.11322.19721.79261.79262.45162.4516
H41.10612.11261.79261.78052.95182.4158
H51.10612.11261.79261.78052.41582.9518
H62.03791.02632.45162.95182.41581.6156
H72.03791.02632.45162.41582.95181.6156

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 107.877 C1 N2 H7 107.877
N2 C1 H3 115.596 N2 C1 H4 109.130
N2 C1 H5 109.130 H3 C1 H4 107.741
H3 C1 H5 107.741 H4 C1 H5 107.184
H6 N2 H7 103.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability