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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-509.494356
Energy at 298.15K-509.497017
HF Energy-509.426066
Nuclear repulsion energy49.475433
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/STO-3G
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' 3506 3116 14.73 51.82 0.11 0.19
2 A' 1825 1623 9.09 12.96 0.67 0.80
3 A' 1268 1127 21.64 5.09 0.74 0.85
4 A' 831 739 8.62 16.69 0.27 0.43
5 A" 3708 3296 7.70 32.45 0.75 0.86
6 A" 1312 1166 4.27 8.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6224.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5533.0 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/STO-3G
ABC
7.95523 0.43461 0.42793

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.051 1.186 0.000
Cl2 -0.051 -0.649 0.000
H3 0.614 1.364 0.822
H4 0.614 1.364 -0.822

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.83441.07211.0721
Cl21.83442.27332.2733
H31.07212.27331.6441
H41.07212.27331.6441

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 99.564 Cl2 N1 H4 99.564
H3 N1 H4 100.123
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability