CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/6-31G*

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

Geometric Data calculated at PBEPBE/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-260.781970
Energy at 298.15K	-260.786904
HF Energy	-260.781970
Nuclear repulsion energy	125.712514

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3380	20.03
2	A'	1576	1553	59.88
3	A'	1349	1330	203.98
4	A'	980	966	19.35
5	A'	788	776	186.85
6	A'	710	700	73.16
7	A'	612	603	80.69
8	A"	3566	3515	30.58
9	A"	1668	1644	235.25
10	A"	1210	1193	37.00
11	A"	546	539	2.95
12	A"	411	405	27.48

Unscaled Zero Point Vibrational Energy (zpe) 8422.7 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 8302.3 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 PBEPBE/6-31G*

A	B	C
0.40945	0.39029	0.20134

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.261	0.000
N2	0.002	0.148	0.000
O3	0.002	0.689	1.109
O4	0.002	0.689	-1.109
H5	-0.331	-1.618	-0.862
H6	-0.331	-1.618	0.862

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4114	2.2449	2.2449	1.0233	1.0233
N2	1.4114		1.2341	1.2341	1.9935	1.9935
O3	2.2449	1.2341		2.2183	3.0530	2.3443
O4	2.2449	1.2341	2.2183		2.3443	3.0530
H5	1.0233	1.9935	3.0530	2.3443		1.7243
H6	1.0233	1.9935	2.3443	3.0530	1.7243

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.953	N1	N2	O4	115.953
N2	N1	H5	108.876	N2	N1	H6	108.876
O3	N2	O4	127.989	H5	N1	H6	114.806

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.501
2	N	0.526
3	O	-0.362
4	O	-0.362
5	H	0.349
6	H	0.349

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

	x	y	z	Total
	-1.329	-3.361	0.000	3.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.958	2.427	0.000
y	2.427	-20.103	0.000
z	0.000	0.000	-23.650

Traceless
	x	y	z
x	-0.082	2.427	0.000
y	2.427	2.701	0.000
z	0.000	0.000	-2.619

Polar
3z²-r²	-5.239
x²-y²	-1.855
xy	2.427
xz	0.000
yz	0.000

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

	x	y	z
x	1.643	0.083	0.000
y	0.083	4.224	0.000
z	0.000	0.000	4.385

<r²> (average value of r²) Å²

<r²>	59.240
(<r²>)^1/2	7.697

	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: PBEPBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)