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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: CCSD/cc-pVDZ

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-260.388621
Energy at 298.15K-260.393677
HF Energy-259.663244
Nuclear repulsion energy127.235177
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' 3542 3355 23.71      
2 A' 1629 1543 53.70      
3 A' 1462 1385 186.47      
4 A' 1058 1002 22.55      
5 A' 878 832 210.71      
6 A' 751 712 56.52      
7 A' 677 641 27.79      
8 A" 3672 3478 39.20      
9 A" 1770 1677 318.44      
10 A" 1283 1215 62.15      
11 A" 576 546 1.98      
12 A" 386 365 32.01      

Unscaled Zero Point Vibrational Energy (zpe) 8841.9 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8375.9 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/cc-pVDZ
ABC
0.42244 0.39653 0.20644

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.084 -1.255 0.000
N2 0.007 0.148 0.000
O3 0.007 0.682 1.091
O4 0.007 0.682 -1.091
H5 -0.378 -1.583 -0.848
H6 -0.378 -1.583 0.848

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.40482.22432.22431.02071.0207
N21.40481.21471.21471.96641.9664
O32.22431.21472.18193.00712.3110
O42.22431.21472.18192.31103.0071
H51.02071.96643.00712.31101.6968
H61.02071.96642.31103.00711.6968

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.043 N1 N2 O4 116.043
N2 N1 H5 107.267 N2 N1 H6 107.267
O3 N2 O4 127.829 H5 N1 H6 112.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability