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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP2=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-56.385100
Energy at 298.15K-56.387774
HF Energy-56.195069
Nuclear repulsion energy11.852203
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 MP2=FULL/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 A1 3491 3317 1.06 116.98 0.05 0.09
2 A1 1161 1103 113.20 8.67 0.15 0.26
3 E 3635 3454 0.00 52.29 0.75 0.86
3 E 3635 3454 0.00 52.29 0.75 0.86
4 E 1690 1606 9.66 8.15 0.75 0.86
4 E 1690 1606 9.66 8.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7650.5 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7271.0 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 MP2=FULL/cc-pVDZ
ABC
9.59614 9.59614 6.44280

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.127
H2 0.000 0.930 -0.297
H3 0.806 -0.465 -0.297
H4 -0.806 -0.465 -0.297

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.02261.02261.0226
H21.02261.61131.6113
H31.02261.61131.6113
H41.02261.61131.6113

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 103.964 H2 N1 H4 103.964
H3 N1 H4 103.964
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability