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

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-95.590861
Energy at 298.15K-95.596534
HF Energy-95.225922
Nuclear repulsion energy42.090079
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/6-31+G**
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' 3624 3376 0.22      
2 A' 3185 2967 36.61      
3 A' 3094 2882 79.93      
4 A' 1723 1605 35.71      
5 A' 1557 1450 6.68      
6 A' 1515 1412 2.95      
7 A' 1214 1131 11.36      
8 A' 1104 1028 12.32      
9 A' 880 819 178.64      
10 A" 3717 3462 1.80      
11 A" 3227 3006 31.25      
12 A" 1575 1468 3.29      
13 A" 1389 1294 0.04      
14 A" 994 926 0.05      
15 A" 325 303 42.87      

Unscaled Zero Point Vibrational Energy (zpe) 14560.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 13564.3 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 MP3=FULL/6-31+G**
ABC
3.48482 0.76247 0.73171

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.048 0.707 0.000
N2 0.048 -0.756 0.000
H3 -0.943 1.169 0.000
H4 0.585 1.061 0.877
H5 0.585 1.061 -0.877
H6 -0.426 -1.120 -0.815
H7 -0.426 -1.120 0.815

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46251.09401.08731.08732.05532.0553
N21.46252.16512.08792.08791.01061.0106
H31.09402.16511.76491.76492.48342.4834
H41.08732.08791.76491.75322.93942.4049
H51.08732.08791.76491.75322.40492.9394
H62.05531.01062.48342.93942.40491.6294
H72.05531.01062.48342.40492.93941.6294

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 111.092 C1 N2 H7 111.092
N2 C1 H3 114.991 N2 C1 H4 109.052
N2 C1 H5 109.052 H3 C1 H4 108.018
H3 C1 H5 108.018 H4 C1 H5 107.456
H6 N2 H7 107.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability