CCCBDB calculation results Page

using model chemistry: PBEPBE/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/cc-pVTZ

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-260.890973
Energy at 298.15K	-260.895911
HF Energy	-260.890973
Nuclear repulsion energy	126.303881

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3410	22.47
2	A'	1542	1531	57.75
3	A'	1323	1314	216.25
4	A'	968	961	23.18
5	A'	778	773	92.11
6	A'	706	701	87.63
7	A'	591	587	130.09
8	A"	3570	3545	39.66
9	A"	1620	1608	282.79
10	A"	1189	1180	42.81
11	A"	548	544	2.02
12	A"	412	409	21.29

Unscaled Zero Point Vibrational Energy (zpe) 8339.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 8281.6 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-pVTZ

A	B	C
0.41496	0.39239	0.20311

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.257	0.000
N2	0.003	0.148	0.000
O3	0.003	0.688	1.102
O4	0.003	0.688	-1.102
H5	-0.323	-1.618	-0.863
H6	-0.323	-1.618	0.863

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4068	2.2363	2.2363	1.0187	1.0187
N2	1.4068		1.2269	1.2269	1.9922	1.9922
O3	2.2363	1.2269		2.2035	3.0466	2.3408
O4	2.2363	1.2269	2.2035		2.3408	3.0466
H5	1.0187	1.9922	3.0466	2.3408		1.7255
H6	1.0187	1.9922	2.3408	3.0466	1.7255

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.062	N1	N2	O4	116.062
N2	N1	H5	109.391	N2	N1	H6	109.391
O3	N2	O4	127.791	H5	N1	H6	115.744

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.122
2	N	0.323
3	O	-0.258
4	O	-0.258
5	H	0.158
6	H	0.158

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

	x	y	z	Total
	-1.140	-3.413	0.000	3.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.153	2.154	0.000
y	2.154	-20.367	0.000
z	0.000	0.000	-24.102

Traceless
	x	y	z
x	0.081	2.154	0.000
y	2.154	2.761	0.000
z	0.000	0.000	-2.842

Polar
3z²-r²	-5.684
x²-y²	-1.787
xy	2.154
xz	0.000
yz	0.000

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

	x	y	z
x	2.195	0.084	0.000
y	0.084	4.707	0.000
z	0.000	0.000	4.827

<r²> (average value of r²) Å²

<r²>	59.048
(<r²>)^1/2	7.684

	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-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)