CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G(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 mPW1PW91/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-260.993272
Energy at 298.15K	-260.998327
HF Energy	-260.993272
Nuclear repulsion energy	128.171788

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3416	35.44
2	A'	1609	1536	82.41
3	A'	1454	1389	207.47
4	A'	1056	1008	18.74
5	A'	832	794	81.25
6	A'	740	707	93.13
7	A'	641	612	141.98
8	A"	3720	3551	57.19
9	A"	1765	1685	311.81
10	A"	1254	1197	41.39
11	A"	579	553	1.98
12	A"	428	409	23.33

Unscaled Zero Point Vibrational Energy (zpe) 8828.0 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 8428.1 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.42712	0.40508	0.20932

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.070	-1.236	0.000
N2	0.007	0.143	0.000
O3	0.007	0.678	1.086
O4	0.007	0.678	-1.086
H5	-0.324	-1.595	-0.858
H6	-0.324	-1.595	0.858

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3805	2.2013	2.2013	1.0097	1.0097
N2	1.3805		1.2103	1.2103	1.9659	1.9659
O3	2.2013	1.2103		2.1715	3.0084	2.3076
O4	2.2013	1.2103	2.1715		2.3076	3.0084
H5	1.0097	1.9659	3.0084	2.3076		1.7157
H6	1.0097	1.9659	2.3076	3.0084	1.7157

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.193	N1	N2	O4	116.193
N2	N1	H5	109.693	N2	N1	H6	109.693
O3	N2	O4	127.556	H5	N1	H6	116.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.420
2	N	0.648
3	O	-0.420
4	O	-0.420
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
	-1.178	-3.467	0.000	3.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.661	2.175	0.000
y	2.175	-19.785	0.000
z	0.000	0.000	-23.507

Traceless
	x	y	z
x	-0.015	2.175	0.000
y	2.175	2.800	0.000
z	0.000	0.000	-2.784

Polar
3z²-r²	-5.569
x²-y²	-1.877
xy	2.175
xz	0.000
yz	0.000

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

	x	y	z
x	2.031	0.085	0.000
y	0.085	4.157	0.000
z	0.000	0.000	4.334

<r²> (average value of r²) Å²

<r²>	57.374
(<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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)