CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/aug-cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-260.898182
Energy at 298.15K	-260.903105
HF Energy	-260.898182
Nuclear repulsion energy	126.306663

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3394	23.77
2	A'	1543	1525	54.10
3	A'	1314	1299	223.47
4	A'	967	957	24.18
5	A'	769	760	56.94
6	A'	699	691	82.87
7	A'	580	574	151.68
8	A"	3566	3526	47.10
9	A"	1594	1576	318.54
10	A"	1185	1172	47.45
11	A"	547	541	1.14
12	A"	412	407	21.50

Unscaled Zero Point Vibrational Energy (zpe) 8303.8 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 8210.8 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.41513	0.39260	0.20312

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

Geometric Data calculated at PBEPBEultrafine/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	1.9951	1.9951
O3	2.2351	1.2282		2.2033	3.0524	2.3464
O4	2.2351	1.2282	2.2033		2.3464	3.0524
H5	1.0188	1.9951	3.0524	2.3464		1.7299
H6	1.0188	1.9951	2.3464	3.0524	1.7299

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.197	N1	N2	O4	116.197
N2	N1	H5	109.968	N2	N1	H6	109.968
O3	N2	O4	127.522	H5	N1	H6	116.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	-1.103	-3.531	0.000	3.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.651	2.120	0.000
y	2.120	-20.677	0.000
z	0.000	0.000	-24.579

Traceless
	x	y	z
x	-0.023	2.120	0.000
y	2.120	2.938	0.000
z	0.000	0.000	-2.915

Polar
3z²-r²	-5.830
x²-y²	-1.974
xy	2.120
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: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)