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: CISD/6-31G*

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 CISD/6-31G*
Rotational Constants (cm-1) from geometry optimized at CISD/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-260.244204
Energy at 298.15K-260.249341
HF Energy-259.637435
Nuclear repulsion energy128.318499
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 CISD/6-31G*
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' 3669 3397 45.03      
2 A' 1715 1588 86.33      
3 A' 1544 1429 218.27      
4 A' 1110 1028 15.91      
5 A' 881 816 208.12      
6 A' 776 719 111.01      
7 A' 698 646 64.02      
8 A" 3801 3519 63.48      
9 A" 1849 1712 399.31      
10 A" 1332 1233 65.08      
11 A" 603 558 1.89      
12 A" 438 405 34.80      

Unscaled Zero Point Vibrational Energy (zpe) 9208.2 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 8524.9 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 CISD/6-31G*
ABC
0.42803 0.40608 0.20989

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.073 -1.234 0.000
N2 0.007 0.140 0.000
O3 0.007 0.677 1.085
O4 0.007 0.677 -1.085
H5 -0.331 -1.589 -0.853
H6 -0.331 -1.589 0.853

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.37602.19912.19911.00791.0079
N21.37601.21041.21041.95691.9569
O32.19911.21042.16913.00042.3030
O42.19911.21042.16912.30303.0004
H51.00791.95693.00042.30301.7051
H61.00791.95692.30303.00041.7051

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.328 N1 N2 O4 116.328
N2 N1 H5 109.375 N2 N1 H6 109.375
O3 N2 O4 127.278 H5 N1 H6 115.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability