CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-261.038039
Energy at 298.15K	-261.043144
HF Energy	-261.038039
Nuclear repulsion energy	128.387061

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3396	47.84
2	A'	1614	1542	85.46
3	A'	1464	1398	236.90
4	A'	1065	1018	23.04
5	A'	846	808	82.10
6	A'	750	717	90.30
7	A'	645	616	155.19
8	A"	3694	3528	74.17
9	A"	1757	1678	417.52
10	A"	1260	1204	57.20
11	A"	593	567	1.06
12	A"	450	430	24.98

Unscaled Zero Point Vibrational Energy (zpe) 8847.0 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8449.8 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/cc-pVTZ

A	B	C
0.43047	0.40467	0.20998

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.067	-1.237	0.000
N2	0.008	0.142	0.000
O3	0.008	0.678	1.081
O4	0.008	0.678	-1.081
H5	-0.323	-1.596	-0.860
H6	-0.323	-1.596	0.860

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3800	2.2000	2.2000	1.0101	1.0101
N2	1.3800		1.2069	1.2069	1.9669	1.9669
O3	2.2000	1.2069		2.1626	3.0081	2.3086
O4	2.2000	1.2069	2.1626		2.3086	3.0081
H5	1.0101	1.9669	3.0081	2.3086		1.7198
H6	1.0101	1.9669	2.3086	3.0081	1.7198

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.352	N1	N2	O4	116.352
N2	N1	H5	109.792	N2	N1	H6	109.792
O3	N2	O4	127.243	H5	N1	H6	116.698

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.249
2	N	0.408
3	O	-0.293
4	O	-0.293
5	H	0.213
6	H	0.213

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

	x	y	z	Total
	-1.200	-3.661	0.000	3.852
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.185	2.210	0.000
y	2.210	-20.365	0.000
z	0.000	0.000	-24.274

Traceless
	x	y	z
x	0.134	2.210	0.000
y	2.210	2.865	0.000
z	0.000	0.000	-2.999

Polar
3z²-r²	-5.998
x²-y²	-1.821
xy	2.210
xz	0.000
yz	0.000

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

	x	y	z
x	2.128	0.080	0.000
y	0.080	4.211	0.000
z	0.000	0.000	4.697

<r²> (average value of r²) Å²

<r²>	57.640
(<r²>)^1/2	7.592

	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/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)