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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-185.379961
Energy at 298.15K-185.383679
HF Energy-184.844434
Nuclear repulsion energy71.893093
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 CCSD/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 3707 3512 41.18      
2 A 3510 3325 12.73      
3 A 1673 1585 105.89      
4 A 1600 1516 72.50      
5 A 1273 1206 77.87      
6 A 1098 1040 60.38      
7 A 687 650 21.21      
8 A 612 580 23.27      
9 A 469 445 293.53      

Unscaled Zero Point Vibrational Energy (zpe) 7314.2 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 6928.8 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 CCSD/cc-pVDZ
ABC
2.62454 0.42826 0.37108

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.114 0.226 0.009
N2 -0.156 -0.512 0.006
N3 1.030 0.147 -0.080
H4 0.983 1.138 0.172
H5 1.810 -0.399 0.274

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21012.14762.29313.0020
N21.21011.35932.01201.9869
N32.14761.35931.02331.0159
H42.29312.01201.02331.7483
H53.00201.98691.01591.7483

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.282 N2 N3 H4 114.489
N2 N3 H5 112.753 H4 N3 H5 118.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability