CCCBDB calculation results Page

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

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/STO-3G

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-257.453421
Energy at 298.15K	-257.457731
HF Energy	-257.453421
Nuclear repulsion energy	119.334287

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3532	12.84
2	A'	1739	1739	15.94
3	A'	1372	1372	54.12
4	A'	1072	1072	55.85
5	A'	875	875	104.83
6	A'	568	568	24.03
7	A'	550	550	0.16
8	A"	3747	3747	1.08
9	A"	1767	1767	40.37
10	A"	1262	1262	21.79
11	A"	452	452	2.67
12	A"	177	177	47.91

Unscaled Zero Point Vibrational Energy (zpe) 8555.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8555.8 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/STO-3G

A	B	C
0.37153	0.34487	0.18123

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.107	-1.361	0.000
N2	0.009	0.165	0.000
O3	0.009	0.726	1.164
O4	0.009	0.726	-1.164
H5	-0.482	-1.619	-0.844
H6	-0.482	-1.619	0.844

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.5283	2.3908	2.3908	1.0614	1.0614
N2	1.5283		1.2919	1.2919	2.0334	2.0334
O3	2.3908	1.2919		2.3274	3.1255	2.4169
O4	2.3908	1.2919	2.3274		2.4169	3.1255
H5	1.0614	2.0334	3.1255	2.4169		1.6876
H6	1.0614	2.0334	2.4169	3.1255	1.6876

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.681	N1	N2	O4	115.681
N2	N1	H5	101.967	N2	N1	H6	101.967
O3	N2	O4	128.523	H5	N1	H6	105.310

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.272
2	N	0.155
3	O	-0.134
4	O	-0.134
5	H	0.193
6	H	0.193

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

	x	y	z	Total
	-1.748	-1.999	0.000	2.655
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.439	2.938	0.000
y	2.938	-19.817	0.000
z	0.000	0.000	-21.667

Traceless
	x	y	z
x	1.303	2.938	0.000
y	2.938	0.736	0.000
z	0.000	0.000	-2.040

Polar
3z²-r²	-4.079
x²-y²	0.378
xy	2.938
xz	0.000
yz	0.000

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

	x	y	z
x	0.661	0.269	0.000
y	0.269	2.628	0.000
z	0.000	0.000	3.175

<r²> (average value of r²) Å²

<r²>	63.137
(<r²>)^1/2	7.946

	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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)