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

using model chemistry: HF/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/Sadlej_pVTZ
 hartrees
Energy at 0K-95.241341
Energy at 298.15K-95.247059
HF Energy-95.241341
Nuclear repulsion energy42.268244
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 HF/Sadlej_pVTZ
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' 3735 3410 0.45      
2 A' 3208 2929 46.02      
3 A' 3129 2857 86.67      
4 A' 1792 1636 26.40      
5 A' 1602 1463 5.84      
6 A' 1571 1434 3.04      
7 A' 1260 1151 12.71      
8 A' 1144 1044 23.02      
9 A' 913 834 143.67      
10 A" 3817 3485 3.11      
11 A" 3244 2962 41.58      
12 A" 1619 1478 3.62      
13 A" 1449 1323 0.01      
14 A" 1036 946 0.03      
15 A" 326 297 34.24      

Unscaled Zero Point Vibrational Energy (zpe) 14922.5 cm-1
Scaled (by 0.913) Zero Point Vibrational Energy (zpe) 13624.2 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 HF/Sadlej_pVTZ
ABC
3.49973 0.77048 0.73993

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Sadlej_pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.700 0.000
N2 0.049 -0.752 0.000
H3 -0.947 1.157 0.000
H4 0.584 1.063 0.878
H5 0.584 1.063 -0.878
H6 -0.430 -1.109 -0.805
H7 -0.430 -1.109 0.805

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45181.09611.09041.09042.03702.0370
N21.45182.15342.08572.08571.00281.0028
H31.09612.15341.76771.76772.45962.4596
H41.09042.08571.76771.75602.92882.3981
H51.09042.08571.76771.75602.39812.9288
H62.03701.00282.45962.92882.39811.6101
H72.03701.00282.45962.39812.92881.6101

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 110.847 C1 N2 H7 110.847
N2 C1 H3 114.661 N2 C1 H4 109.436
N2 C1 H5 109.436 H3 C1 H4 107.891
H3 C1 H5 107.891 H4 C1 H5 107.261
H6 N2 H7 106.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 2.470      
2 N 0.033      
3 H -0.522      
4 H -0.596      
5 H -0.596      
6 H -0.394      
7 H -0.394      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.319 0.370 0.000 1.370
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.070 2.155 0.000
y 2.155 -14.429 0.000
z 0.000 0.000 -12.614
Traceless
 xyz
x -1.548 2.155 0.000
y 2.155 -0.587 0.000
z 0.000 0.000 2.135
Polar
3z2-r24.270
x2-y2-0.641
xy2.155
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.368 0.014 0.000
y 0.014 3.869 0.000
z 0.000 0.000 3.366


<r2> (average value of r2) Å2
<r2> 26.541
(<r2>)1/2 5.152