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

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-95.585768
Energy at 298.15K-95.591454
HF Energy-95.220288
Nuclear repulsion energy41.662722
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 MP4/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' 3474 3359        
2 A' 3096 2993        
3 A' 2999 2899        
4 A' 1661 1606        
5 A' 1493 1444        
6 A' 1454 1406        
7 A' 1199 1160        
8 A' 1074 1039        
9 A' 914 884        
10 A" 3557 3439        
11 A" 3138 3034        
12 A" 1512 1462        
13 A" 1366 1321        
14 A" 980 948        
15 A" 338 327        

Unscaled Zero Point Vibrational Energy (zpe) 14127.0 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 13659.4 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 MP4/cc-pVDZ
ABC
3.35123 0.75078 0.72527

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.704 0.000
N2 0.056 -0.768 0.000
H3 -0.947 1.186 0.000
H4 0.603 1.067 0.890
H5 0.603 1.067 -0.890
H6 -0.493 -1.084 -0.808
H7 -0.493 -1.084 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47301.11281.10561.10562.03722.0372
N21.47302.19692.11182.11181.02591.0259
H31.11282.19691.79161.79162.45152.4515
H41.10562.11181.79161.77952.95072.4150
H51.10562.11181.79161.77952.41502.9507
H62.03721.02592.45152.95072.41501.6150
H72.03721.02592.45152.41502.95071.6150

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 107.888 C1 N2 H7 107.888
N2 C1 H3 115.638 N2 C1 H4 109.135
N2 C1 H5 109.135 H3 C1 H4 107.721
H3 C1 H5 107.721 H4 C1 H5 107.168
H6 N2 H7 103.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability