return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-185.759339
Energy at 298.15K-185.762466
HF Energy-185.556201
Nuclear repulsion energy72.119040
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/6-311G**
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 3739 3739 64.61      
2 A 3500 3500 12.07      
3 A 1604 1604 31.15      
4 A 1567 1567 188.43      
5 A 1232 1232 116.45      
6 A 1099 1099 69.01      
7 A 721 721 2.90      
8 A 633 633 0.81      
9 A 23 23 225.60      

Unscaled Zero Point Vibrational Energy (zpe) 7058.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7058.2 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/6-311G**
ABC
2.71702 0.42967 0.37100

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.121 0.221 0.000
N2 -0.146 -0.508 0.000
N3 1.017 0.147 -0.000
H4 1.014 1.162 0.001
H5 1.856 -0.407 0.001

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21812.13982.33343.0427
N21.21811.33422.03292.0037
N32.13981.33421.01521.0051
H42.33342.03291.01521.7808
H53.04272.00371.00511.7808

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.857 N2 N3 H4 119.206
N2 N3 H5 117.164 H4 N3 H5 123.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability