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

using model chemistry: CCSD=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=FULL/Def2TZVPP
 hartrees
Energy at 0K-95.724405
Energy at 298.15K 
HF Energy-95.257308
Nuclear repulsion energy42.134844
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=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' 3543 3543 0.16      
2 A' 3100 3100 32.91      
3 A' 3020 3020 69.20      
4 A' 1689 1689 20.60      
5 A' 1523 1523 5.81      
6 A' 1482 1482 1.70      
7 A' 1199 1199 8.31      
8 A' 1086 1086 10.29      
9 A' 874 874 143.02      
10 A" 3622 3622 0.95      
11 A" 3135 3135 28.36      
12 A" 1542 1542 3.43      
13 A" 1371 1371 0.07      
14 A" 988 988 0.02      
15 A" 305 305 34.76      

Unscaled Zero Point Vibrational Energy (zpe) 14239.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14239.5 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=FULL/Def2TZVPP
ABC
3.48222 0.76382 0.73487

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.704 0.000
N2 0.051 -0.758 0.000
H3 -0.941 1.163 0.000
H4 0.587 1.060 0.876
H5 0.587 1.060 -0.876
H6 -0.450 -1.101 -0.806
H7 -0.450 -1.101 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46161.09291.08701.08702.03912.0391
N21.46162.16192.08812.08811.00911.0091
H31.09292.16191.76411.76412.45322.4532
H41.08702.08811.76411.75122.92852.3984
H51.08702.08811.76411.75122.39842.9285
H62.03911.00912.45322.92852.39841.6122
H72.03911.00912.45322.39842.92851.6122

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 109.890 C1 N2 H7 109.890
N2 C1 H3 114.859 N2 C1 H4 109.154
N2 C1 H5 109.154 H3 C1 H4 108.046
H3 C1 H5 108.046 H4 C1 H5 107.323
H6 N2 H7 106.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability