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

using model chemistry: CCSD(T)=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-95.728184
Energy at 298.15K-95.733838
HF Energy-95.253277
Nuclear repulsion energy42.112398
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/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' 3522 3374        
2 A' 3090 2960        
3 A' 3013 2886        
4 A' 1672 1602        
5 A' 1520 1456        
6 A' 1468 1407        
7 A' 1192 1142        
8 A' 1078 1032        
9 A' 877 840        
10 A" 3599 3448        
11 A" 3117 2986        
12 A" 1541 1476        
13 A" 1364 1306        
14 A" 980 939        
15 A" 313 300        

Unscaled Zero Point Vibrational Energy (zpe) 14172.1 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 13576.9 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/cc-pVTZ
ABC
3.47305 0.76323 0.73491

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.703 0.000
N2 0.052 -0.759 0.000
H3 -0.938 1.169 0.000
H4 0.591 1.059 0.874
H5 0.591 1.059 -0.874
H6 -0.457 -1.096 -0.807
H7 -0.457 -1.096 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46231.09331.08731.08732.03582.0358
N21.46232.16682.08842.08841.01101.0110
H31.09332.16681.76451.76452.45122.4512
H41.08732.08841.76451.74902.92672.3968
H51.08732.08841.76451.74902.39682.9267
H62.03581.01102.45122.92672.39681.6130
H72.03581.01102.45122.39682.92671.6130

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 109.435 C1 N2 H7 109.435
N2 C1 H3 115.201 N2 C1 H4 109.101
N2 C1 H5 109.101 H3 C1 H4 108.029
H3 C1 H5 108.029 H4 C1 H5 107.080
H6 N2 H7 105.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability