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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-185.697093
Energy at 298.15K-185.700607
HF Energy-185.518836
Nuclear repulsion energy71.911058
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 B2PLYP=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 A 3705 3551 57.63      
2 A 3463 3319 9.79      
3 A 1585 1519 65.85      
4 A 1559 1495 138.28      
5 A 1230 1179 99.95      
6 A 1095 1049 54.85      
7 A 716 686 7.65      
8 A 621 595 1.07      
9 A 265 254 225.58      

Unscaled Zero Point Vibrational Energy (zpe) 7118.9 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 6823.5 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 B2PLYP=FULL/cc-pVDZ
ABC
2.67125 0.42842 0.37005

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.121 0.223 0.006
N2 -0.146 -0.511 0.003
N3 1.021 0.148 -0.043
H4 0.999 1.162 0.090
H5 1.849 -0.402 0.148

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22032.14412.32043.0391
N21.22031.34102.02882.0038
N32.14411.34101.02261.0127
H42.32042.02881.02261.7809
H53.03912.00381.01271.7809

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.593 N2 N3 H4 117.634
N2 N3 H5 116.018 H4 N3 H5 122.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability