CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-260.807056
Energy at 298.15K	-260.811992
HF Energy	-260.807056
Nuclear repulsion energy	125.929089

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3381	19.60
2	A'	1520	1512	58.50
3	A'	1344	1336	208.33
4	A'	973	967	21.99
5	A'	780	776	117.30
6	A'	708	704	73.56
7	A'	600	596	110.21
8	A"	3545	3524	34.73
9	A"	1661	1651	239.92
10	A"	1188	1181	36.15
11	A"	548	545	2.91
12	A"	405	403	21.90

Unscaled Zero Point Vibrational Energy (zpe) 8336.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 8287.7 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/cc-pVDZ

A	B	C
0.41195	0.39064	0.20210

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.261	0.000
N2	0.003	0.150	0.000
O3	0.003	0.688	1.105
O4	0.003	0.688	-1.105
H5	-0.341	-1.616	-0.863
H6	-0.341	-1.616	0.863

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4130	2.2422	2.2422	1.0272	1.0272
N2	1.4130		1.2296	1.2296	1.9950	1.9950
O3	2.2422	1.2296		2.2108	3.0498	2.3419
O4	2.2422	1.2296	2.2108		2.3419	3.0498
H5	1.0272	1.9950	3.0498	2.3419		1.7264
H6	1.0272	1.9950	2.3419	3.0498	1.7264

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.921	N1	N2	O4	115.921
N2	N1	H5	108.646	N2	N1	H6	108.646
O3	N2	O4	128.055	H5	N1	H6	114.351

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.004
2	N	0.216
3	O	-0.232
4	O	-0.232
5	H	0.122
6	H	0.122

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

	x	y	z	Total
	-1.210	-3.282	0.000	3.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.677	2.221	0.000
y	2.221	-20.170	0.000
z	0.000	0.000	-23.747

Traceless
	x	y	z
x	0.282	2.221	0.000
y	2.221	2.542	0.000
z	0.000	0.000	-2.824

Polar
3z²-r²	-5.648
x²-y²	-1.507
xy	2.221
xz	0.000
yz	0.000

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

	x	y	z
x	1.575	0.126	0.000
y	0.126	4.192	0.000
z	0.000	0.000	4.369

<r²> (average value of r²) Å²

<r²>	59.065
(<r²>)^1/2	7.685

	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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)