CCCBDB calculation results Page

using model chemistry: wB97X-D/SDD

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 wB97X-D/SDD

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/SDD
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-260.908965
Energy at 298.15K	-260.913718
HF Energy	-260.908965
Nuclear repulsion energy	124.573980

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 wB97X-D/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3664	94.46
2	A'	1623	1623	83.27
3	A'	1367	1367	358.48
4	A'	1032	1032	7.90
5	A'	726	726	10.24
6	A'	656	656	10.13
7	A'	356	356	481.12
8	A"	3859	3859	101.87
9	A"	1571	1571	270.59
10	A"	1160	1160	39.65
11	A"	540	540	0.10
12	A"	493	493	0.00

Unscaled Zero Point Vibrational Energy (zpe) 8523.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8523.5 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 wB97X-D/SDD

A	B	C
0.39592	0.39175	0.19691

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	-1.240	0.000
N2	0.000	0.127	0.000
O3	0.000	0.699	1.131
O4	0.000	0.699	-1.131
H5	-0.001	-1.698	-0.897
H6	-0.001	-1.698	0.897

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3671	2.2454	2.2454	1.0073	1.0073
N2	1.3671		1.2680	1.2680	2.0333	2.0333
O3	2.2454	1.2680		2.2630	3.1403	2.4082
O4	2.2454	1.2680	2.2630		2.4082	3.1403
H5	1.0073	2.0333	3.1403	2.4082		1.7949
H6	1.0073	2.0333	2.4082	3.1403	1.7949

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.832	N1	N2	O4	116.832
N2	N1	H5	117.006	N2	N1	H6	117.006
O3	N2	O4	126.337	H5	N1	H6	125.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	N	-0.529
2	N	0.267
3	O	-0.254
4	O	-0.254
5	H	0.384
6	H	0.384

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

	x	y	z	Total
	-0.003	-4.866	0.000	4.866
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.926	0.005	0.000
y	0.005	-19.292	0.000
z	0.000	0.000	-24.936

Traceless
	x	y	z
x	-0.812	0.005	0.000
y	0.005	4.639	0.000
z	0.000	0.000	-3.826

Polar
3z²-r²	-7.653
x²-y²	-3.634
xy	0.005
xz	0.000
yz	0.000

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

	x	y	z
x	1.221	0.000	0.000
y	0.000	4.141	0.000
z	0.000	0.000	4.728

<r²> (average value of r²) Å²

<r²>	60.542
(<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: wB97X-D/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)