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

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-95.543733
Energy at 298.15K-95.549440
HF Energy-95.231458
Nuclear repulsion energy42.115987
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/6-311G*
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' 3613 3357 1.44      
2 A' 3149 2926 43.84      
3 A' 3058 2841 81.27      
4 A' 1781 1655 35.52      
5 A' 1560 1449 7.19      
6 A' 1522 1414 1.62      
7 A' 1231 1144 15.82      
8 A' 1113 1035 11.72      
9 A' 927 861 171.68      
10 A" 3693 3431 0.04      
11 A" 3188 2962 37.27      
12 A" 1578 1466 4.04      
13 A" 1416 1316 0.07      
14 A" 1011 939 0.00      
15 A" 337 313 45.35      

Unscaled Zero Point Vibrational Energy (zpe) 14588.5 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 13554.2 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/6-311G*
ABC
3.47076 0.76419 0.73460

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.703 0.000
N2 0.050 -0.758 0.000
H3 -0.944 1.166 0.000
H4 0.589 1.061 0.877
H5 0.589 1.061 -0.877
H6 -0.443 -1.101 -0.810
H7 -0.443 -1.101 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46071.09701.09001.09002.03792.0379
N21.46072.16572.08972.08971.00811.0081
H31.09702.16571.76971.76972.45912.4591
H41.09002.08971.76971.75482.92972.3963
H51.09002.08971.76971.75482.39632.9297
H62.03791.00812.45912.92972.39631.6192
H72.03791.00812.45912.39632.92971.6192

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 109.910 C1 N2 H7 109.910
N2 C1 H3 114.978 N2 C1 H4 109.155
N2 C1 H5 109.155 H3 C1 H4 108.032
H3 C1 H5 108.032 H4 C1 H5 107.211
H6 N2 H7 106.850
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability