CCCBDB calculation results Page

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

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-pVTZ

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-261.043719
Energy at 298.15K	-261.048812
HF Energy	-261.043719
Nuclear repulsion energy	128.372346

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3397	46.21
2	A'	1614	1543	77.99
3	A'	1456	1392	236.67
4	A'	1064	1017	22.85
5	A'	840	803	61.85
6	A'	747	714	81.26
7	A'	634	606	166.89
8	A"	3689	3525	77.69
9	A"	1736	1659	445.73
10	A"	1258	1203	61.00
11	A"	593	567	0.46
12	A"	446	426	24.74

Unscaled Zero Point Vibrational Energy (zpe) 8816.4 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 8425.8 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-pVTZ

A	B	C
0.43067	0.40441	0.20993

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.066	-1.236	0.000
N2	0.008	0.141	0.000
O3	0.008	0.679	1.081
O4	0.008	0.679	-1.081
H5	-0.319	-1.598	-0.861
H6	-0.319	-1.598	0.861

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3787	2.2002	2.2002	1.0101	1.0101
N2	1.3787		1.2075	1.2075	1.9680	1.9680
O3	2.2002	1.2075		2.1621	3.0106	2.3111
O4	2.2002	1.2075	2.1621		2.3111	3.0106
H5	1.0101	1.9680	3.0106	2.3111		1.7217
H6	1.0101	1.9680	2.3111	3.0106	1.7217

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.430	N1	N2	O4	116.430
N2	N1	H5	109.980	N2	N1	H6	109.980
O3	N2	O4	127.088	H5	N1	H6	116.909

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.474
2	N	1.257
3	O	-0.639
4	O	-0.639
5	H	0.248
6	H	0.248

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

	x	y	z	Total
	-1.170	-3.681	0.000	3.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.532	2.184	0.000
y	2.184	-20.525	0.000
z	0.000	0.000	-24.498

Traceless
	x	y	z
x	-0.021	2.184	0.000
y	2.184	2.991	0.000
z	0.000	0.000	-2.970

Polar
3z²-r²	-5.939
x²-y²	-2.008
xy	2.184
xz	0.000
yz	0.000

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

	x	y	z
x	2.898	0.024	0.000
y	0.024	4.903	0.000
z	0.000	0.000	5.205

<r²> (average value of r²) Å²

<r²>	57.808
(<r²>)^1/2	7.603

	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-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)