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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP2=FULL/aug-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 MP2=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-260.463414
Energy at 298.15K-260.468428
HF Energy-259.686594
Nuclear repulsion energy126.292463
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 MP2=FULL/aug-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' 3517 3408 29.16      
2 A' 1602 1553 60.51      
3 A' 1405 1361 189.24      
4 A' 1021 989 15.56      
5 A' 819 794 170.94      
6 A' 729 706 69.45      
7 A' 657 637 56.47      
8 A" 3658 3545 56.11      
9 A" 1792 1737 241.11      
10 A" 1272 1233 25.55      
11 A" 565 548 1.13      
12 A" 389 377 30.91      

Unscaled Zero Point Vibrational Energy (zpe) 8712.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8444.4 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 MP2=FULL/aug-cc-pVDZ
ABC
0.41437 0.39289 0.20333

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.086 -1.257 0.000
N2 0.004 0.142 0.000
O3 0.004 0.688 1.102
O4 0.004 0.688 -1.102
H5 -0.349 -1.600 -0.855
H6 -0.349 -1.600 0.855

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.40142.23752.23751.01901.0190
N21.40141.23031.23031.97211.9721
O32.23751.23032.20453.03182.3282
O42.23751.23032.20452.32823.0318
H51.01901.97213.03182.32821.7107
H61.01901.97212.32823.03181.7107

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.323 N1 N2 O4 116.323
N2 N1 H5 108.097 N2 N1 H6 108.097
O3 N2 O4 127.258 H5 N1 H6 114.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability