CCCBDB calculation results Page

using model chemistry: PBE1PBE/3-21G*

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 PBE1PBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-259.274210
Energy at 298.15K	-259.278858
HF Energy	-259.274210
Nuclear repulsion energy	123.826192

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3377	53.19
2	A'	1579	1516	69.98
3	A'	1235	1186	227.14
4	A'	933	896	7.98
5	A'	704	676	20.53
6	A'	635	609	24.79
7	A'	358	344	382.13
8	A"	3699	3550	73.84
9	A"	1500	1440	109.96
10	A"	1127	1082	48.25
11	A"	522	501	6.57
12	A"	439	421	11.98

Unscaled Zero Point Vibrational Energy (zpe) 8124.6 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 7798.0 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 PBE1PBE/3-21G*

A	B	C
0.38898	0.38796	0.19482

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.046	-1.257	0.000
N2	0.006	0.143	0.000
O3	0.006	0.695	1.142
O4	0.006	0.695	-1.142
H5	-0.225	-1.655	-0.892
H6	-0.225	-1.655	0.892

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4006	2.2619	2.2619	1.0139	1.0139
N2	1.4006		1.2684	1.2684	2.0202	2.0202
O3	2.2619	1.2684		2.2839	3.1166	2.3741
O4	2.2619	1.2684	2.2839		2.3741	3.1166
H5	1.0139	2.0202	3.1166	2.3741		1.7850
H6	1.0139	2.0202	2.3741	3.1166	1.7850

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.787	N1	N2	O4	115.787
N2	N1	H5	112.603	N2	N1	H6	112.603
O3	N2	O4	128.403	H5	N1	H6	123.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.484
2	N	0.388
3	O	-0.316
4	O	-0.316
5	H	0.363
6	H	0.363

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

	x	y	z	Total
	-1.119	-3.899	0.000	4.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.109	1.915	0.000
y	1.915	-19.355	0.000
z	0.000	0.000	-23.657

Traceless
	x	y	z
x	-0.602	1.915	0.000
y	1.915	3.528	0.000
z	0.000	0.000	-2.926

Polar
3z²-r²	-5.851
x²-y²	-2.754
xy	1.915
xz	0.000
yz	0.000

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

	x	y	z
x	0.831	0.067	0.000
y	0.067	3.642	0.000
z	0.000	0.000	4.038

<r²> (average value of r²) Å²

<r²>	60.541
(<r²>)^1/2	7.781

	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: PBE1PBE/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)