return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD/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/TZVP
 hartrees
Energy at 0K-185.459832
Energy at 298.15K-185.463498
HF Energy-184.894956
Nuclear repulsion energy72.201564
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/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 3740 3569 50.52      
2 A 3541 3380 21.32      
3 A 1646 1571 25.72      
4 A 1624 1550 190.53      
5 A 1272 1214 99.07      
6 A 1097 1047 104.65      
7 A 686 655 8.59      
8 A 622 594 7.28      
9 A 405 386 327.22      

Unscaled Zero Point Vibrational Energy (zpe) 7316.5 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 6982.9 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/TZVP
ABC
2.69131 0.43027 0.37275

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.115 0.224 0.007
N2 -0.152 -0.507 0.006
N3 1.023 0.147 -0.063
H4 1.005 1.140 0.140
H5 1.817 -0.408 0.208

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.20862.14102.31363.0064
N21.20861.34652.01671.9821
N32.14101.34651.01351.0057
H42.31362.01671.01351.7491
H53.00641.98211.00571.7491

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.737 N2 N3 H4 116.704
N2 N3 H5 114.059 H4 N3 H5 120.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability