CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/3-21G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-259.420603
Energy at 298.15K	-259.425254
HF Energy	-259.420603
Nuclear repulsion energy	123.762188

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3359	77.64
2	A'	1566	1501	72.97
3	A'	1269	1217	247.61
4	A'	952	913	5.98
5	A'	712	683	25.47
6	A'	643	616	19.82
7	A'	321	307	413.76
8	A"	3683	3531	102.84
9	A"	1517	1454	131.81
10	A"	1121	1075	53.62
11	A"	536	514	6.10
12	A"	454	435	7.81

Unscaled Zero Point Vibrational Energy (zpe) 8138.4 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 7802.3 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/3-21G

A	B	C
0.38937	0.38723	0.19457

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.036	-1.255	0.000
N2	0.006	0.140	0.000
O3	0.006	0.696	1.143
O4	0.006	0.696	-1.143
H5	-0.196	-1.662	-0.899
H6	-0.196	-1.662	0.899

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3948	2.2611	2.2611	1.0141	1.0141
N2	1.3948		1.2713	1.2713	2.0237	2.0237
O3	2.2611	1.2713		2.2865	3.1260	2.3788
O4	2.2611	1.2713	2.2865		2.3788	3.1260
H5	1.0141	2.0237	3.1260	2.3788		1.7988
H6	1.0141	2.0237	2.3788	3.1260	1.7988

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.935	N1	N2	O4	115.935
N2	N1	H5	113.354	N2	N1	H6	113.354
O3	N2	O4	128.118	H5	N1	H6	124.969

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.481
2	N	0.399
3	O	-0.323
4	O	-0.323
5	H	0.364
6	H	0.364

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

	x	y	z	Total
	-0.993	-4.086	0.000	4.205
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.296	1.694	0.000
y	1.694	-19.403	0.000
z	0.000	0.000	-23.937

Traceless
	x	y	z
x	-0.627	1.694	0.000
y	1.694	3.714	0.000
z	0.000	0.000	-3.087

Polar
3z²-r²	-6.175
x²-y²	-2.894
xy	1.694
xz	0.000
yz	0.000

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

	x	y	z
x	0.791	0.064	0.000
y	0.064	3.547	0.000
z	0.000	0.000	4.097

<r²> (average value of r²) Å²

<r²>	60.709
(<r²>)^1/2	7.792

	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/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)