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

using model chemistry: QCISD(T)=FULL/aug-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(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-95.743145
Energy at 298.15K-95.748752
HF Energy-95.255542
Nuclear repulsion energy42.054037
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)=FULL/aug-cc-pVTZ
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' 3518 3518        
2 A' 3084 3084        
3 A' 3011 3011        
4 A' 1667 1667        
5 A' 1520 1520        
6 A' 1463 1463        
7 A' 1186 1186        
8 A' 1068 1068        
9 A' 850 850        
10 A" 3586 3586        
11 A" 3112 3112        
12 A" 1539 1539        
13 A" 1357 1357        
14 A" 973 973        
15 A" 284 284        

Unscaled Zero Point Vibrational Energy (zpe) 14108.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14108.8 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)=FULL/aug-cc-pVTZ
ABC
3.46677 0.76124 0.73218

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-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 -0.943 1.165 0.000
H4 0.589 1.061 0.877
H5 0.589 1.061 -0.877
H6 -0.448 -1.105 -0.809
H7 -0.448 -1.105 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46421.09441.08901.08902.04462.0446
N21.46422.16482.09042.09041.01161.0116
H31.09442.16481.76861.76862.45942.4594
H41.08902.09041.76861.75472.93412.4021
H51.08902.09041.76861.75472.40212.9341
H62.04461.01162.45942.93412.40211.6180
H72.04461.01162.45942.40212.93411.6180

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 109.995 C1 N2 H7 109.995
N2 C1 H3 114.807 N2 C1 H4 109.027
N2 C1 H5 109.027 H3 C1 H4 108.193
H3 C1 H5 108.193 H4 C1 H5 107.343
H6 N2 H7 106.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability