CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-260.675448
Energy at 298.15K	-260.680178
HF Energy	-260.675448
Nuclear repulsion energy	125.841480

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3488	80.90
2	A'	1612	1542	90.52
3	A'	1363	1304	326.49
4	A'	1034	989	10.58
5	A'	755	723	12.00
6	A'	682	653	8.17
7	A'	292	279	460.98
8	A"	3834	3667	101.89
9	A"	1597	1527	229.60
10	A"	1162	1112	29.64
11	A"	556	532	0.04
12	A"	504	483	0.00

Unscaled Zero Point Vibrational Energy (zpe) 8518.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8148.9 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 HSEh1PBE/6-31G

A	B	C
0.40448	0.39975	0.20105

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

Geometric Data calculated at HSEh1PBE/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	0.128	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		1.3554	2.2219	2.2219	1.0042	1.0042
N2	1.3554		1.2532	1.2532	2.0195	2.0195
O3	2.2219	1.2532		2.2381	3.1137	2.3847
O4	2.2219	1.2532	2.2381		2.3847	3.1137
H5	1.0042	2.0195	3.1137	2.3847		1.7908
H6	1.0042	2.0195	2.3847	3.1137	1.7908

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.750	N1	N2	O4	116.750
N2	N1	H5	116.924	N2	N1	H6	116.924
O3	N2	O4	126.501	H5	N1	H6	126.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.466
2	N	0.324
3	O	-0.315
4	O	-0.315
5	H	0.386
6	H	0.386

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

	x	y	z	Total
	-0.004	-4.651	0.000	4.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.784	0.007	0.000
y	0.007	-19.211	0.000
z	0.000	0.000	-24.548

Traceless
	x	y	z
x	-0.904	0.007	0.000
y	0.007	4.455	0.000
z	0.000	0.000	-3.551

Polar
3z²-r²	-7.102
x²-y²	-3.573
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	1.068	0.000	0.000
y	0.000	3.939	0.000
z	0.000	0.000	4.342

<r²> (average value of r²) Å²

<r²>	59.477
(<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: HSEh1PBE/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)