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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD=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 CCSD=FULL/TZVP
 hartrees
Energy at 0K-185.512677
Energy at 298.15K-185.516337
HF Energy-184.895092
Nuclear repulsion energy72.238582
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=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 3741 3545 51.75      
2 A 3542 3356 21.86      
3 A 1647 1560 26.72      
4 A 1625 1540 191.66      
5 A 1272 1205 100.52      
6 A 1101 1043 105.43      
7 A 687 651 8.24      
8 A 624 592 6.66      
9 A 396 375 325.07      

Unscaled Zero Point Vibrational Energy (zpe) 7317.7 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 6933.6 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=FULL/TZVP
ABC
2.69694 0.43066 0.37307

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.115 0.223 0.007
N2 -0.152 -0.506 0.006
N3 1.023 0.147 -0.062
H4 1.005 1.140 0.136
H5 1.818 -0.408 0.203

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.20822.13992.31383.0066
N21.20821.34512.01641.9820
N32.13991.34511.01321.0053
H42.31382.01641.01321.7498
H53.00661.98201.00531.7498

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.770 N2 N3 H4 116.829
N2 N3 H5 114.191 H4 N3 H5 120.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability