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

using model chemistry: CID/daug-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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-95.570199
Energy at 298.15K 
HF Energy-95.231048
Nuclear repulsion energy41.910794
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 CID/daug-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' 3591 3591 0.68      
2 A' 3150 3150 35.84      
3 A' 3067 3067 73.92      
4 A' 1695 1695 22.02      
5 A' 1523 1523 5.59      
6 A' 1481 1481 2.46      
7 A' 1201 1201 8.79      
8 A' 1100 1100 13.82      
9 A' 872 872 130.21      
10 A" 3676 3676 1.86      
11 A" 3185 3185 31.61      
12 A" 1542 1542 3.59      
13 A" 1378 1378 0.03      
14 A" 990 990 0.03      
15 A" 307 307 32.48      

Unscaled Zero Point Vibrational Energy (zpe) 14379.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14379.3 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 CID/daug-cc-pVDZ
ABC
3.43619 0.75704 0.72804

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

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 -0.950 1.169 0.000
H4 0.592 1.066 0.883
H5 0.592 1.066 -0.883
H6 -0.447 -1.110 -0.810
H7 -0.447 -1.110 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46661.10231.09671.09672.05092.0509
N21.46662.17302.09962.09961.01361.0136
H31.10232.17301.77991.77992.47082.4708
H41.09672.09961.77991.76702.94732.4131
H51.09672.09961.77991.76702.41312.9473
H62.05091.01362.47082.94732.41311.6204
H72.05091.01362.47082.41312.94731.6204

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 110.230 C1 N2 H7 110.230
N2 C1 H3 114.798 N2 C1 H4 109.142
N2 C1 H5 109.142 H3 C1 H4 108.082
H3 C1 H5 108.082 H4 C1 H5 107.339
H6 N2 H7 106.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability