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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-185.776854
Energy at 298.15K-185.780292
HF Energy-185.573794
Nuclear repulsion energy72.105452
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/TZVP
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 3728 3558 69.45      
2 A 3492 3332 18.00      
3 A 1613 1539 47.21      
4 A 1541 1471 180.11      
5 A 1229 1173 127.28      
6 A 1093 1043 95.98      
7 A 712 679 2.49      
8 A 636 607 0.60      
9 A 205 196 236.44      

Unscaled Zero Point Vibrational Energy (zpe) 7124.8 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 6798.5 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/TZVP
ABC
2.73062 0.42878 0.37059

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.124 0.220 -0.000
N2 -0.143 -0.506 0.000
N3 1.017 0.147 0.000
H4 1.024 1.162 -0.000
H5 1.852 -0.411 -0.001

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22002.14202.34503.0425
N21.22001.33132.03551.9981
N32.14201.33131.01481.0048
H42.34502.03551.01481.7777
H53.04251.99811.00481.7777

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 114.113 N2 N3 H4 119.754
N2 N3 H5 116.899 H4 N3 H5 123.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability