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All results from a given calculation for NH2NO2 (nitramide)

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-260.645161
Energy at 298.15K-260.650205
HF Energy-259.744751
Nuclear repulsion energy127.205004
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/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' 3554 3374 34.38      
2 A' 1613 1531 67.38      
3 A' 1410 1339 196.70      
4 A' 1026 974 17.19      
5 A' 828 787 165.12      
6 A' 738 701 85.31      
7 A' 663 630 67.81      
8 A" 3693 3507 58.45      
9 A" 1805 1714 218.20      
10 A" 1270 1206 25.57      
11 A" 571 542 2.34      
12 A" 407 386 28.18      

Unscaled Zero Point Vibrational Energy (zpe) 8788.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 8344.7 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/cc-pVTZ
ABC
0.41956 0.39925 0.20618

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.082 -1.248 0.000
N2 0.005 0.144 0.000
O3 0.005 0.682 1.096
O4 0.005 0.682 -1.096
H5 -0.342 -1.591 -0.851
H6 -0.342 -1.591 0.851

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.39342.22022.22021.01021.0102
N21.39341.22071.22071.96251.9625
O32.22021.22072.19123.01202.3118
O42.22021.22072.19122.31183.0120
H51.01021.96253.01202.31181.7014
H61.01021.96252.31183.01201.7014

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.121 N1 N2 O4 116.121
N2 N1 H5 108.414 N2 N1 H6 108.414
O3 N2 O4 127.672 H5 N1 H6 114.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability