return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH4Cl (Ammonium chloride)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-516.611071
Energy at 298.15K 
HF Energy-516.256613
Nuclear repulsion energy48.649145
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=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3460 3327 0.00      
2 A1 2466 2372 0.00      
3 A1 1226 1179 0.00      
4 A1 200 193 0.00      
5 E 3602 3464 0.00      
5 E 3602 3464 0.00      
6 E 1738 1671 0.00      
6 E 1737 1671 0.00      
7 E 759 730 0.00      
7 E 759 730 0.00      
8 E 247 238 0.00      
8 E 247 238 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10022.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9637.4 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=FULL/6-31G*
ABC
6.23570 0.13945 0.13945

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.941
Cl2 0.000 0.000 1.216
H3 0.000 0.946 -2.326
H4 0.819 -0.473 -2.326
H5 -0.819 -0.473 -2.326
H6 0.000 0.000 -0.106

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.15681.02081.02081.02081.8350
Cl23.15683.66543.66543.66541.3217
H31.02083.66541.63781.63782.4126
H41.02083.66541.63781.63782.4126
H51.02083.66541.63781.63782.4126
H61.83501.32172.41262.41262.4126

picture of Ammonium chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 H6 Cl2 180.000 H3 N1 H4 106.683
H3 N1 H5 106.683 H3 N1 H6 112.133
H4 N1 H5 106.683 H4 N1 H6 112.133
H5 N1 H6 112.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability