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

using model chemistry: CCSD(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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-95.742898
Energy at 298.15K-95.748505
HF Energy-95.255553
Nuclear repulsion energy42.059253
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/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' 3519 3391        
2 A' 3085 2973        
3 A' 3013 2903        
4 A' 1667 1607        
5 A' 1520 1465        
6 A' 1463 1410        
7 A' 1186 1143        
8 A' 1069 1030        
9 A' 851 820        
10 A" 3587 3457        
11 A" 3113 3000        
12 A" 1539 1483        
13 A" 1358 1309        
14 A" 974 938        
15 A" 284 274        

Unscaled Zero Point Vibrational Energy (zpe) 14113.8 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 13601.5 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/aug-cc-pVTZ
ABC
3.46756 0.76146 0.73238

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.705 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
C11.46401.09441.08901.08902.04442.0444
N21.46402.16462.09022.09021.01151.0115
H31.09442.16461.76851.76852.45922.4592
H41.08902.09021.76851.75452.93392.4019
H51.08902.09021.76851.75452.40192.9339
H62.04441.01152.45922.93392.40191.6179
H72.04441.01152.45922.40192.93391.6179

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 110.003 C1 N2 H7 110.003
N2 C1 H3 114.809 N2 C1 H4 109.032
N2 C1 H5 109.032 H3 C1 H4 108.190
H3 C1 H5 108.190 H4 C1 H5 107.335
H6 N2 H7 106.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability