CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-260.831827
Energy at 298.15K	-260.836917
HF Energy	-260.831827
Nuclear repulsion energy	128.200112

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3437	31.82
2	A'	1667	1598	80.32
3	A'	1450	1389	253.33
4	A'	1057	1013	23.09
5	A'	839	804	135.09
6	A'	753	721	90.38
7	A'	660	632	133.49
8	A"	3718	3564	41.52
9	A"	1765	1692	346.98
10	A"	1280	1227	49.04
11	A"	588	564	2.16
12	A"	442	424	27.03

Unscaled Zero Point Vibrational Energy (zpe) 8902.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8532.6 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 PBE1PBE/6-311G*

A	B	C
0.42842	0.40403	0.20935

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.079	-1.236	0.000
N2	0.003	0.144	0.000
O3	0.003	0.679	1.084
O4	0.003	0.679	-1.084
H5	-0.312	-1.605	-0.855
H6	-0.312	-1.605	0.855

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3820	2.2016	2.2016	1.0094	1.0094
N2	1.3820		1.2089	1.2089	1.9720	1.9720
O3	2.2016	1.2089		2.1684	3.0122	2.3168
O4	2.2016	1.2089	2.1684		2.3168	3.0122
H5	1.0094	1.9720	3.0122	2.3168		1.7092
H6	1.0094	1.9720	2.3168	3.0122	1.7092

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.210	N1	N2	O4	116.210
N2	N1	H5	110.118	N2	N1	H6	110.118
O3	N2	O4	127.496	H5	N1	H6	115.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.561
2	N	0.396
3	O	-0.291
4	O	-0.291
5	H	0.373
6	H	0.373

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

	x	y	z	Total
	-1.297	-3.643	0.000	3.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.121	2.365	0.000
y	2.365	-20.204	0.000
z	0.000	0.000	-24.077

Traceless
	x	y	z
x	0.020	2.365	0.000
y	2.365	2.895	0.000
z	0.000	0.000	-2.915

Polar
3z²-r²	-5.830
x²-y²	-1.917
xy	2.365
xz	0.000
yz	0.000

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

	x	y	z
x	1.656	0.054	0.000
y	0.054	3.921	0.000
z	0.000	0.000	4.391

<r²> (average value of r²) Å²

<r²>	57.691
(<r²>)^1/2	7.595

	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/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)