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

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-95.644194
Energy at 298.15K-95.649872
HF Energy-95.227206
Nuclear repulsion energy42.129038
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 MP3=FULL/6-31G(2df,p)
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' 3600 3600 0.20      
2 A' 3173 3173 31.00      
3 A' 3084 3084 56.66      
4 A' 1712 1712 22.70      
5 A' 1555 1555 5.87      
6 A' 1504 1504 1.17      
7 A' 1218 1218 9.81      
8 A' 1106 1106 7.94      
9 A' 898 898 144.38      
10 A" 3681 3681 1.21      
11 A" 3211 3211 22.15      
12 A" 1572 1572 2.55      
13 A" 1390 1390 0.09      
14 A" 1002 1002 0.01      
15 A" 322 322 36.74      

Unscaled Zero Point Vibrational Energy (zpe) 14513.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14513.0 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 MP3=FULL/6-31G(2df,p)
ABC
3.47282 0.76409 0.73579

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.702 0.000
N2 0.052 -0.759 0.000
H3 -0.939 1.167 0.000
H4 0.589 1.060 0.876
H5 0.589 1.060 -0.876
H6 -0.458 -1.094 -0.804
H7 -0.458 -1.094 0.804

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46111.09431.08821.08822.03332.0333
N21.46112.16562.08952.08951.00991.0099
H31.09432.16561.76441.76442.44732.4473
H41.08822.08951.76441.75212.92632.3968
H51.08822.08951.76441.75212.39682.9263
H62.03331.00992.44732.92632.39681.6089
H72.03331.00992.44732.39682.92631.6089

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 109.384 C1 N2 H7 109.384
N2 C1 H3 115.118 N2 C1 H4 109.222
N2 C1 H5 109.222 H3 C1 H4 107.884
H3 C1 H5 107.884 H4 C1 H5 107.224
H6 N2 H7 105.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability