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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-95.739374
Energy at 298.15K 
HF Energy-95.257055
Nuclear repulsion energy42.037454
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/Def2TZVPP
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' 3507 3507        
2 A' 3083 3083        
3 A' 3001 3001        
4 A' 1670 1670        
5 A' 1508 1508        
6 A' 1465 1465        
7 A' 1188 1188        
8 A' 1069 1069        
9 A' 870 870        
10 A" 3588 3588        
11 A" 3118 3118        
12 A" 1528 1528        
13 A" 1359 1359        
14 A" 979 979        
15 A" 300 300        

Unscaled Zero Point Vibrational Energy (zpe) 14116.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14116.5 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/Def2TZVPP
ABC
3.46273 0.76001 0.73168

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.706 0.000
N2 0.052 -0.761 0.000
H3 -0.941 1.167 0.000
H4 0.590 1.060 0.877
H5 0.590 1.060 -0.877
H6 -0.456 -1.099 -0.807
H7 -0.456 -1.099 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46641.09451.08851.08852.04082.0408
N21.46642.16822.09172.09171.01181.0118
H31.09452.16821.76741.76742.45332.4533
H41.08852.09171.76741.75422.93132.4002
H51.08852.09171.76741.75422.40022.9313
H62.04081.01182.45332.93132.40021.6141
H72.04081.01182.45332.40022.93131.6141

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 109.505 C1 N2 H7 109.505
N2 C1 H3 114.932 N2 C1 H4 109.019
N2 C1 H5 109.019 H3 C1 H4 108.119
H3 C1 H5 108.119 H4 C1 H5 107.377
H6 N2 H7 105.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability