CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/aug-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 B3LYPultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-261.088846
Energy at 298.15K	-261.093841
HF Energy	-261.088846
Nuclear repulsion energy	126.947690

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3407	32.82
2	A'	1586	1539	62.08
3	A'	1390	1349	232.16
4	A'	1019	988	20.09
5	A'	791	768	60.56
6	A'	716	695	84.01
7	A'	605	587	158.60
8	A"	3654	3545	58.97
9	A"	1665	1616	350.63
10	A"	1234	1198	56.37
11	A"	569	553	0.70
12	A"	418	405	23.72

Unscaled Zero Point Vibrational Energy (zpe) 8578.4 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 8324.5 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.41977	0.39667	0.20526

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.072	-1.248	0.000
N2	0.005	0.141	0.000
O3	0.005	0.686	1.095
O4	0.005	0.686	-1.095
H5	-0.312	-1.616	-0.865
H6	-0.312	-1.616	0.865

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3899	2.2235	2.2235	1.0155	1.0155
N2	1.3899		1.2237	1.2237	1.9834	1.9834
O3	2.2235	1.2237		2.1909	3.0402	2.3352
O4	2.2235	1.2237	2.1909		2.3352	3.0402
H5	1.0155	1.9834	3.0402	2.3352		1.7296
H6	1.0155	1.9834	2.3352	3.0402	1.7296

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.438	N1	N2	O4	116.438
N2	N1	H5	110.119	N2	N1	H6	110.119
O3	N2	O4	127.057	H5	N1	H6	116.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	0.161
2	N	1.001
3	O	-0.614
4	O	-0.614
5	H	0.033
6	H	0.033

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

	x	y	z	Total
	-1.138	-3.698	0.000	3.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.664	2.158	0.000
y	2.158	-20.676	0.000
z	0.000	0.000	-24.694

Traceless
	x	y	z
x	0.021	2.158	0.000
y	2.158	3.003	0.000
z	0.000	0.000	-3.024

Polar
3z²-r²	-6.047
x²-y²	-1.988
xy	2.158
xz	0.000
yz	0.000

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

	x	y	z
x	2.924	0.014	0.000
y	0.014	5.199	0.000
z	0.000	0.000	5.333

<r²> (average value of r²) Å²

<r²>	58.882
(<r²>)^1/2	7.673

	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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)