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

using model chemistry: QCISD(T)/daug-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 QCISD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-95.615753
Energy at 298.15K 
HF Energy-95.229940
Nuclear repulsion energy41.583060
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(T)/daug-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' 3461 3461        
2 A' 3067 3067        
3 A' 2983 2983        
4 A' 1645 1645        
5 A' 1479 1479        
6 A' 1432 1432        
7 A' 1167 1167        
8 A' 1052 1052        
9 A' 858 858        
10 A" 3548 3548        
11 A" 3103 3103        
12 A" 1499 1499        
13 A" 1340 1340        
14 A" 962 962        
15 A" 295 295        

Unscaled Zero Point Vibrational Energy (zpe) 13945.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13945.8 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 QCISD(T)/daug-cc-pVDZ
ABC
3.37434 0.74504 0.71753

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.712 0.000
N2 0.053 -0.768 0.000
H3 -0.954 1.180 0.000
H4 0.599 1.070 0.890
H5 0.599 1.070 -0.890
H6 -0.464 -1.110 -0.814
H7 -0.464 -1.110 0.814

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.48001.10951.10381.10382.06162.0616
N21.48002.19192.11362.11361.02291.0229
H31.10952.19191.79301.79302.47892.4789
H41.10382.11361.79301.77982.96392.4264
H51.10382.11361.79301.77982.42642.9639
H62.06161.02292.47892.96392.42641.6279
H72.06161.02292.47892.42642.96391.6279

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 109.560 C1 N2 H7 109.560
N2 C1 H3 114.902 N2 C1 H4 108.905
N2 C1 H5 108.905 H3 C1 H4 108.211
H3 C1 H5 108.211 H4 C1 H5 107.462
H6 N2 H7 105.450
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability