CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-260.949648
Energy at 298.15K	-260.954745
HF Energy	-260.949648
Nuclear repulsion energy	128.305260

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3392	44.18
2	A'	1612	1535	94.34
3	A'	1482	1412	198.55
4	A'	1073	1022	18.53
5	A'	850	809	104.65
6	A'	753	717	102.95
7	A'	662	631	113.35
8	A"	3699	3523	69.41
9	A"	1797	1711	359.87
10	A"	1267	1207	47.29
11	A"	590	562	1.38
12	A"	439	418	25.51

Unscaled Zero Point Vibrational Energy (zpe) 8892.9 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 8469.6 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/6-31G(2df,p)

A	B	C
0.42931	0.40459	0.20979

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.068	-1.238	0.000
N2	0.009	0.143	0.000
O3	0.009	0.678	1.083
O4	0.009	0.678	-1.083
H5	-0.336	-1.588	-0.859
H6	-0.336	-1.588	0.859

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3828	2.2015	2.2015	1.0116	1.0116
N2	1.3828		1.2073	1.2073	1.9632	1.9632
O3	2.2015	1.2073		2.1652	3.0037	2.3029
O4	2.2015	1.2073	2.1652		2.3029	3.0037
H5	1.0116	1.9632	3.0037	2.3029		1.7175
H6	1.0116	1.9632	2.3029	3.0037	1.7175

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.251	N1	N2	O4	116.251
N2	N1	H5	109.172	N2	N1	H6	109.172
O3	N2	O4	127.446	H5	N1	H6	116.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.414
2	N	0.656
3	O	-0.427
4	O	-0.427
5	H	0.306
6	H	0.306

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

	x	y	z	Total
	-1.225	-3.472	0.000	3.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.790	2.246	0.000
y	2.246	-19.990	0.000
z	0.000	0.000	-23.640

Traceless
	x	y	z
x	0.025	2.246	0.000
y	2.246	2.725	0.000
z	0.000	0.000	-2.750

Polar
3z²-r²	-5.500
x²-y²	-1.799
xy	2.246
xz	0.000
yz	0.000

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

	x	y	z
x	2.020	0.097	0.000
y	0.097	4.040	0.000
z	0.000	0.000	4.347

<r²> (average value of r²) Å²

<r²>	57.378
(<r²>)^1/2	7.575

	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/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)