CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-260.998365
Energy at 298.15K	-261.003489
HF Energy	-260.998365
Nuclear repulsion energy	128.256581

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3576	41.28
2	A'	1674	1674	84.50
3	A'	1474	1474	247.39
4	A'	1072	1072	22.09
5	A'	857	857	187.20
6	A'	763	763	87.09
7	A'	679	679	92.86
8	A"	3703	3703	53.75
9	A"	1790	1790	399.08
10	A"	1294	1294	59.56
11	A"	598	598	1.69
12	A"	449	449	29.62

Unscaled Zero Point Vibrational Energy (zpe) 8963.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8963.3 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/6-311G*

A	B	C
0.42987	0.40322	0.20956

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.079	-1.239	0.000
N2	0.004	0.144	0.000
O3	0.004	0.679	1.082
O4	0.004	0.679	-1.082
H5	-0.322	-1.600	-0.855
H6	-0.322	-1.600	0.855

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3851	2.2030	2.2030	1.0111	1.0111
N2	1.3851		1.2068	1.2068	1.9695	1.9695
O3	2.2030	1.2068		2.1640	3.0083	2.3129
O4	2.2030	1.2068	2.1640		2.3129	3.0083
H5	1.0111	1.9695	3.0083	2.3129		1.7099
H6	1.0111	1.9695	2.3129	3.0083	1.7099

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.246	N1	N2	O4	116.246
N2	N1	H5	109.568	N2	N1	H6	109.568
O3	N2	O4	127.424	H5	N1	H6	115.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.568
2	N	0.407
3	O	-0.296
4	O	-0.296
5	H	0.377
6	H	0.377

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

	x	y	z	Total
	-1.352	-3.660	0.000	3.902
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.246	2.451	0.000
y	2.451	-20.424	0.000
z	0.000	0.000	-24.271

Traceless
	x	y	z
x	0.101	2.451	0.000
y	2.451	2.835	0.000
z	0.000	0.000	-2.936

Polar
3z²-r²	-5.872
x²-y²	-1.822
xy	2.451
xz	0.000
yz	0.000

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

	x	y	z
x	1.646	0.063	0.000
y	0.063	3.796	0.000
z	0.000	0.000	4.439

<r²> (average value of r²) Å²

<r²>	57.760
(<r²>)^1/2	7.600

	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/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)