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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-185.382207
Energy at 298.15K-185.385911
HF Energy-184.843988
Nuclear repulsion energy71.793529
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 QCISD/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 A 3704 3553 39.99      
2 A 3504 3362 11.39      
3 A 1646 1579 97.22      
4 A 1595 1530 75.80      
5 A 1263 1212 78.27      
6 A 1083 1039 61.36      
7 A 685 657 21.37      
8 A 610 585 16.49      
9 A 458 440 293.52      

Unscaled Zero Point Vibrational Energy (zpe) 7273.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6978.6 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 QCISD/cc-pVDZ
ABC
2.61802 0.42713 0.37000

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.116 0.227 0.009
N2 -0.155 -0.513 0.006
N3 1.031 0.148 -0.079
H4 0.984 1.140 0.169
H5 1.814 -0.398 0.269

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21282.15052.29583.0076
N21.21281.36042.01421.9902
N32.15051.36041.02361.0161
H42.29582.01421.02361.7510
H53.00761.99021.01611.7510

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.258 N2 N3 H4 114.571
N2 N3 H5 112.937 H4 N3 H5 118.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability