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

using model chemistry: CCSD=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 CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-95.646796
Energy at 298.15K 
HF Energy-95.227097
Nuclear repulsion energy42.084205
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 CCSD=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' 3566 3358 0.18      
2 A' 3144 2960 33.22      
3 A' 3056 2878 60.64      
4 A' 1709 1609 21.66      
5 A' 1550 1459 5.59      
6 A' 1500 1412 1.46      
7 A' 1216 1145 10.18      
8 A' 1099 1035 7.63      
9 A' 899 846 142.31      
10 A" 3648 3435 0.52      
11 A" 3182 2996 24.70      
12 A" 1568 1476 2.25      
13 A" 1387 1306 0.08      
14 A" 999 941 0.00      
15 A" 322 303 36.36      

Unscaled Zero Point Vibrational Energy (zpe) 14422.5 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 13580.2 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 CCSD=FULL/6-31G(2df,p)
ABC
3.46083 0.76302 0.73482

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=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 -0.940 1.168 0.000
H4 0.590 1.061 0.878
H5 0.590 1.061 -0.878
H6 -0.460 -1.095 -0.805
H7 -0.460 -1.095 0.805

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46181.09621.08991.08992.03482.0348
N21.46182.16792.09122.09121.01181.0118
H31.09622.16791.76721.76722.44902.4490
H41.08992.09121.76721.75522.92952.3990
H51.08992.09121.76721.75522.39902.9295
H62.03481.01182.44902.92952.39901.6104
H72.03481.01182.44902.39902.92951.6104

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 109.344 C1 N2 H7 109.344
N2 C1 H3 115.136 N2 C1 H4 109.209
N2 C1 H5 109.209 H3 C1 H4 107.872
H3 C1 H5 107.872 H4 C1 H5 107.260
H6 N2 H7 105.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability