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 NH2NO2 (nitramide)

using model chemistry: CCSD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at CCSD/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD/cc-pVTZ
 hartrees
Energy at 0K-260.637475
Energy at 298.15K-260.642552
HF Energy-259.747535
Nuclear repulsion energy128.051961
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-pVTZ
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' 3572 3362 30.75      
2 A' 1637 1541 60.93      
3 A' 1454 1369 197.91      
4 A' 1056 994 17.66      
5 A' 860 809 158.96      
6 A' 757 712 89.27      
7 A' 671 632 59.68      
8 A" 3700 3483 52.04      
9 A" 1740 1637 379.40      
10 A" 1279 1203 73.52      
11 A" 582 547 1.54      
12 A" 406 382 28.13      

Unscaled Zero Point Vibrational Energy (zpe) 8856.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8335.4 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-pVTZ
ABC
0.42766 0.40213 0.20891

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.075 -1.244 0.000
N2 0.008 0.145 0.000
O3 0.008 0.679 1.085
O4 0.008 0.679 -1.085
H5 -0.352 -1.583 -0.849
H6 -0.352 -1.583 0.849

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.39022.20882.20881.00861.0086
N21.39021.20921.20921.95801.9580
O32.20881.20922.16962.99722.3022
O42.20881.20922.16962.30222.9972
H51.00861.95802.99722.30221.6975
H61.00861.95802.30222.99721.6975

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.188 N1 N2 O4 116.188
N2 N1 H5 108.366 N2 N1 H6 108.366
O3 N2 O4 127.559 H5 N1 H6 114.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability