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

using model chemistry: CISD/daug-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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-95.652973
Energy at 298.15K 
HF Energy-95.256044
Nuclear repulsion energy42.239942
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 CISD/daug-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' 3618 3618 0.59      
2 A' 3155 3155 31.62      
3 A' 3076 3076 70.46      
4 A' 1713 1713 22.49      
5 A' 1554 1554 5.93      
6 A' 1510 1510 2.02      
7 A' 1213 1213 8.15      
8 A' 1106 1106 14.82      
9 A' 867 867 138.81      
10 A" 3698 3698 3.59      
11 A" 3191 3191 27.66      
12 A" 1573 1573 4.16      
13 A" 1392 1392 0.02      
14 A" 1000 1000 0.00      
15 A" 299 299 32.23      

Unscaled Zero Point Vibrational Energy (zpe) 14482.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14482.8 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 CISD/daug-cc-pVTZ
ABC
3.50778 0.76773 0.73745

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.703 0.000
N2 0.049 -0.754 0.000
H3 -0.942 1.158 0.000
H4 0.584 1.060 0.874
H5 0.584 1.060 -0.874
H6 -0.434 -1.108 -0.807
H7 -0.434 -1.108 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45701.09071.08501.08502.04082.0408
N21.45702.15382.08322.08321.00531.0053
H31.09072.15381.76111.76112.45852.4585
H41.08502.08321.76111.74872.92622.3959
H51.08502.08321.76111.74872.39592.9262
H62.04081.00532.45852.92622.39591.6140
H72.04081.00532.45852.39592.92621.6140

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 110.612 C1 N2 H7 110.612
N2 C1 H3 114.667 N2 C1 H4 109.195
N2 C1 H5 109.195 H3 C1 H4 108.079
H3 C1 H5 108.079 H4 C1 H5 107.382
H6 N2 H7 106.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability