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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-185.058030
Energy at 298.15K-185.061796
HF Energy-184.728606
Nuclear repulsion energy71.091008
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 CISD/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 A 3837 3598 74.94      
2 A 3622 3397 40.88      
3 A 1711 1604 69.95      
4 A 1532 1437 106.58      
5 A 1257 1179 159.58      
6 A 1145 1074 100.46      
7 A 708 664 36.60      
8 A 635 596 2.43      
9 A 508 476 398.52      

Unscaled Zero Point Vibrational Energy (zpe) 7477.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 7012.1 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 CISD/6-31G
ABC
2.66854 0.41555 0.35956

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.146 0.223 0.000
N2 -0.136 -0.514 -0.000
N3 1.030 0.151 -0.000
H4 1.038 1.162 0.000
H5 1.869 -0.398 0.001

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.25022.17762.37733.0780
N21.25021.34302.04642.0084
N32.17761.34301.01071.0020
H42.37732.04641.01071.7668
H53.07802.00841.00201.7668

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 114.175 N2 N3 H4 120.130
N2 N3 H5 117.099 H4 N3 H5 122.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability