CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-260.855849
Energy at 298.15K	-260.860815
HF Energy	-260.855849
Nuclear repulsion energy	126.108512

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3409	17.68
2	A'	1601	1585	62.86
3	A'	1331	1317	223.21
4	A'	976	966	23.30
5	A'	796	788	174.65
6	A'	719	711	67.65
7	A'	614	607	99.86
8	A"	3576	3539	24.81
9	A"	1646	1629	267.00
10	A"	1217	1204	44.88
11	A"	554	548	2.48
12	A"	419	415	26.01

Unscaled Zero Point Vibrational Energy (zpe) 8446.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8358.4 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 PBEPBEultrafine/6-311G*

A	B	C
0.41409	0.39042	0.20245

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.091	-1.260	0.000
N2	0.000	0.150	0.000
O3	0.000	0.689	1.103
O4	0.000	0.689	-1.103
H5	-0.320	-1.624	-0.859
H6	-0.320	-1.624	0.859

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4129	2.2408	2.2408	1.0198	1.0198
N2	1.4129		1.2274	1.2274	1.9970	1.9970
O3	2.2408	1.2274		2.2058	3.0496	2.3475
O4	2.2408	1.2274	2.2058		2.3475	3.0496
H5	1.0198	1.9970	3.0496	2.3475		1.7178
H6	1.0198	1.9970	2.3475	3.0496	1.7178

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.968	N1	N2	O4	115.968
N2	N1	H5	109.287	N2	N1	H6	109.287
O3	N2	O4	127.947	H5	N1	H6	114.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.530
2	N	0.323
3	O	-0.251
4	O	-0.251
5	H	0.354
6	H	0.354

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

	x	y	z	Total
	-1.295	-3.425	0.000	3.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.233	2.400	0.000
y	2.400	-20.343	0.000
z	0.000	0.000	-24.036

Traceless
	x	y	z
x	-0.043	2.400	0.000
y	2.400	2.791	0.000
z	0.000	0.000	-2.748

Polar
3z²-r²	-5.496
x²-y²	-1.889
xy	2.400
xz	0.000
yz	0.000

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

	x	y	z
x	1.716	0.061	0.000
y	0.061	4.307	0.000
z	0.000	0.000	4.552

<r²> (average value of r²) Å²

<r²>	59.201
(<r²>)^1/2	7.694

	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/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)