CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at mPW1PW91/6-31G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-260.859488
Energy at 298.15K	-260.864220
HF Energy	-260.859488
Nuclear repulsion energy	125.829554

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3459	81.37
2	A'	1617	1530	88.86
3	A'	1363	1290	327.65
4	A'	1033	978	10.49
5	A'	755	714	12.11
6	A'	681	645	8.13
7	A'	293	277	463.42
8	A"	3842	3637	102.54
9	A"	1596	1511	230.70
10	A"	1164	1102	30.35
11	A"	556	526	0.05
12	A"	505	478	0.00

Unscaled Zero Point Vibrational Energy (zpe) 8529.3 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 8073.8 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 mPW1PW91/6-31G

A	B	C
0.40449	0.39952	0.20099

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	-1.228	0.000
N2	0.000	0.127	0.000
O3	0.000	0.692	1.119
O4	0.000	0.692	-1.119
H5	-0.001	-1.683	-0.895
H6	-0.001	-1.683	0.895

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3556	2.2224	2.2224	1.0034	1.0034
N2	1.3556		1.2534	1.2534	2.0191	2.0191
O3	2.2224	1.2534		2.2382	3.1135	2.3852
O4	2.2224	1.2534	2.2382		2.3852	3.1135
H5	1.0034	2.0191	3.1135	2.3852		1.7892
H6	1.0034	2.0191	2.3852	3.1135	1.7892

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.767	N1	N2	O4	116.767
N2	N1	H5	116.934	N2	N1	H6	116.934
O3	N2	O4	126.466	H5	N1	H6	126.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.468
2	N	0.329
3	O	-0.318
4	O	-0.318
5	H	0.387
6	H	0.387

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.004	-4.664	0.000	4.664
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.753	0.007	0.000
y	0.007	-19.168	0.000
z	0.000	0.000	-24.522

Traceless
	x	y	z
x	-0.908	0.007	0.000
y	0.007	4.470	0.000
z	0.000	0.000	-3.562

Polar
3z²-r²	-7.123
x²-y²	-3.585
xy	0.007
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	1.067	0.000	0.000
y	0.000	3.925	0.000
z	0.000	0.000	4.337

<r²> (average value of r²) Å²

<r²>	59.468
(<r²>)^1/2	7.712

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: mPW1PW91/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)