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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-95.591825
Energy at 298.15K-95.597510
HF Energy-95.220367
Nuclear repulsion energy41.681369
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-pVDZ
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' 3470 3342        
2 A' 3091 2977        
3 A' 2996 2886        
4 A' 1663 1601        
5 A' 1493 1438        
6 A' 1455 1401        
7 A' 1200 1156        
8 A' 1074 1035        
9 A' 914 880        
10 A" 3551 3420        
11 A" 3133 3018        
12 A" 1512 1457        
13 A" 1367 1316        
14 A" 981 945        
15 A" 337 325        

Unscaled Zero Point Vibrational Energy (zpe) 14118.0 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 13598.4 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-pVDZ
ABC
3.35468 0.75147 0.72588

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.704 0.000
N2 0.056 -0.768 0.000
H3 -0.947 1.185 0.000
H4 0.603 1.067 0.889
H5 0.603 1.067 -0.889
H6 -0.492 -1.084 -0.807
H7 -0.492 -1.084 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47221.11221.10511.10512.03682.0368
N21.47222.19542.11102.11101.02551.0255
H31.11222.19541.79071.79072.45062.4506
H41.10512.11101.79071.77852.94982.4144
H51.10512.11101.79071.77852.41442.9498
H62.03681.02552.45062.94982.41441.6148
H72.03681.02552.45062.41442.94981.6148

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 107.928 C1 N2 H7 107.928
N2 C1 H3 115.605 N2 C1 H4 109.149
N2 C1 H5 109.149 H3 C1 H4 107.727
H3 C1 H5 107.727 H4 C1 H5 107.161
H6 N2 H7 103.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability