CCCBDB calculation results Page

using model chemistry: PBEPBE/aug-cc-pVTZ

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-260.898179
Energy at 298.15K	-260.903099
HF Energy	-260.898179
Nuclear repulsion energy	126.307000

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3409	23.74
2	A'	1543	1533	54.06
3	A'	1314	1305	223.35
4	A'	967	961	24.17
5	A'	768	763	57.18
6	A'	698	694	81.47
7	A'	579	575	152.79
8	A"	3566	3543	47.06
9	A"	1594	1583	318.44
10	A"	1185	1177	47.39
11	A"	547	543	1.09
12	A"	410	407	21.59

Unscaled Zero Point Vibrational Energy (zpe) 8300.4 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 8246.4 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.41514	0.39259	0.20312

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.080	-1.255	0.000
N2	0.003	0.145	0.000
O3	0.003	0.688	1.102
O4	0.003	0.688	-1.102
H5	-0.312	-1.625	-0.865
H6	-0.312	-1.625	0.865

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4023	2.2351	2.2351	1.0188	1.0188
N2	1.4023		1.2282	1.2282	1.9950	1.9950
O3	2.2351	1.2282		2.2033	3.0523	2.3463
O4	2.2351	1.2282	2.2033		2.3463	3.0523
H5	1.0188	1.9950	3.0523	2.3463		1.7298
H6	1.0188	1.9950	2.3463	3.0523	1.7298

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.198	N1	N2	O4	116.198
N2	N1	H5	109.957	N2	N1	H6	109.957
O3	N2	O4	127.519	H5	N1	H6	116.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.212
2	N	1.035
3	O	-0.558
4	O	-0.558
5	H	0.146
6	H	0.146

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

	x	y	z	Total
	-1.104	-3.531	0.000	3.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.650	2.121	0.000
y	2.121	-20.678	0.000
z	0.000	0.000	-24.579

Traceless
	x	y	z
x	-0.022	2.121	0.000
y	2.121	2.937	0.000
z	0.000	0.000	-2.915

Polar
3z²-r²	-5.830
x²-y²	-1.972
xy	2.121
xz	0.000
yz	0.000

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

	x	y	z
x	3.106	0.011	0.000
y	0.011	5.610	0.000
z	0.000	0.000	5.519

<r²> (average value of r²) Å²

<r²>	59.323
(<r²>)^1/2	7.702

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)