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

using model chemistry: QCISD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-95.692433
Energy at 298.15K 
HF Energy-95.252706
Nuclear repulsion energy41.951339
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)/6-311+G(3df,2p)
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' 3511 3348        
2 A' 3081 2939        
3 A' 3001 2862        
4 A' 1664 1587        
5 A' 1513 1443        
6 A' 1467 1399        
7 A' 1181 1126        
8 A' 1068 1018        
9 A' 854 815        
10 A" 3594 3427        
11 A" 3118 2973        
12 A" 1532 1461        
13 A" 1354 1291        
14 A" 977 931        
15 A" 295 281        

Unscaled Zero Point Vibrational Energy (zpe) 14103.8 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13450.8 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)/6-311+G(3df,2p)
ABC
3.45131 0.75757 0.72848

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.707 0.000
N2 0.051 -0.760 0.000
H3 -0.945 1.169 0.000
H4 0.590 1.063 0.880
H5 0.590 1.063 -0.880
H6 -0.449 -1.108 -0.811
H7 -0.449 -1.108 0.811

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46761.09731.09151.09152.05032.0503
N21.46762.17082.09522.09521.01431.0143
H31.09732.17081.77221.77222.46762.4676
H41.09152.09521.77221.75942.94172.4081
H51.09152.09521.77221.75942.40812.9417
H62.05031.01432.46762.94172.40811.6225
H72.05031.01432.46762.40812.94171.6225

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 110.062 C1 N2 H7 110.062
N2 C1 H3 114.867 N2 C1 H4 109.033
N2 C1 H5 109.033 H3 C1 H4 108.123
H3 C1 H5 108.123 H4 C1 H5 107.412
H6 N2 H7 106.235
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability