CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-260.985031
Energy at 298.15K	-260.990119
HF Energy	-260.985031
Nuclear repulsion energy	127.995648

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 M06-2X/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3545	43.37
2	A'	1602	1602	88.24
3	A'	1474	1474	216.74
4	A'	1071	1071	19.56
5	A'	833	833	86.27
6	A'	744	744	94.28
7	A'	650	650	130.00
8	A"	3685	3685	74.70
9	A"	1763	1763	434.93
10	A"	1269	1269	56.32
11	A"	590	590	0.53
12	A"	435	435	26.93

Unscaled Zero Point Vibrational Energy (zpe) 8830.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8830.1 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 M06-2X/aug-cc-pVDZ

A	B	C
0.42770	0.40259	0.20884

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.070	-1.240	0.000
N2	0.008	0.140	0.000
O3	0.008	0.681	1.085
O4	0.008	0.681	-1.085
H5	-0.330	-1.595	-0.862
H6	-0.330	-1.595	0.862

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3810	2.2065	2.2065	1.0148	1.0148
N2	1.3810		1.2120	1.2120	1.9667	1.9667
O3	2.2065	1.2120		2.1692	3.0141	2.3115
O4	2.2065	1.2120	2.1692		2.3115	3.0141
H5	1.0148	1.9667	3.0141	2.3115		1.7248
H6	1.0148	1.9667	2.3115	3.0141	1.7248

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.478	N1	N2	O4	116.478
N2	N1	H5	109.398	N2	N1	H6	109.398
O3	N2	O4	126.985	H5	N1	H6	116.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	0.168
2	N	0.913
3	O	-0.595
4	O	-0.595
5	H	0.054
6	H	0.054

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

	x	y	z	Total
	-1.208	-3.669	0.000	3.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.603	2.258	0.000
y	2.258	-20.616	0.000
z	0.000	0.000	-24.470

Traceless
	x	y	z
x	-0.061	2.258	0.000
y	2.258	2.921	0.000
z	0.000	0.000	-2.860

Polar
3z²-r²	-5.720
x²-y²	-1.988
xy	2.258
xz	0.000
yz	0.000

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

	x	y	z
x	2.833	0.022	0.000
y	0.022	4.828	0.000
z	0.000	0.000	5.156

<r²> (average value of r²) Å²

<r²>	58.055
(<r²>)^1/2	7.619

	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: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)