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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-260.370606
Energy at 298.15K-260.375635
HF Energy-259.638784
Nuclear repulsion energy126.283665
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/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' 3601 3364 32.94      
2 A' 1650 1542 71.68      
3 A' 1433 1339 187.82      
4 A' 1034 966 19.26      
5 A' 839 784 249.71      
6 A' 731 683 65.39      
7 A' 665 621 35.71      
8 A" 3748 3502 49.75      
9 A" 1847 1726 167.89      
10 A" 1288 1203 21.17      
11 A" 566 528 2.98      
12 A" 407 380 34.76      

Unscaled Zero Point Vibrational Energy (zpe) 8903.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8319.4 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/6-31G**
ABC
0.41125 0.39553 0.20321

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.089 -1.253 0.000
N2 0.002 0.143 0.000
O3 0.002 0.685 1.107
O4 0.002 0.685 -1.107
H5 -0.337 -1.596 -0.850
H6 -0.337 -1.596 0.850

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.39852.23432.23431.01121.0112
N21.39851.23301.23301.96521.9652
O32.23431.23302.21413.02552.3211
O42.23431.23302.21412.32113.0255
H51.01121.96523.02552.32111.7010
H61.01121.96522.32113.02551.7010

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.072 N1 N2 O4 116.072
N2 N1 H5 108.204 N2 N1 H6 108.204
O3 N2 O4 127.747 H5 N1 H6 114.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability