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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: QCISD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-185.427220
Energy at 298.15K-185.430715
HF Energy-184.862058
Nuclear repulsion energy71.788211
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/aug-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 3717 3601 51.82      
2 A 3505 3396 20.31      
3 A 1609 1558 16.47      
4 A 1581 1531 205.81      
5 A 1244 1205 119.08      
6 A 1099 1064 101.07      
7 A 681 660 6.31      
8 A 622 602 1.80      
9 A 256 248 270.30      

Unscaled Zero Point Vibrational Energy (zpe) 7156.7 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 6932.7 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/aug-cc-pVDZ
ABC
2.66065 0.42650 0.36868

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.123 0.223 0.006
N2 -0.147 -0.511 0.005
N3 1.024 0.149 -0.050
H4 1.005 1.156 0.109
H5 1.842 -0.408 0.165

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22172.14982.32643.0356
N21.22171.34592.02981.9978
N32.14981.34591.02001.0122
H42.32642.02981.02001.7749
H53.03561.99781.01221.7749

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.611 N2 N3 H4 117.504
N2 N3 H5 115.085 H4 N3 H5 121.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability