CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31+G**

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 mPW1PW91/6-31+G**

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

Geometric Data calculated at mPW1PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-260.987559
Energy at 298.15K	-260.992584
HF Energy	-260.987559
Nuclear repulsion energy	127.769027

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3416	45.91
2	A'	1623	1545	87.21
3	A'	1447	1377	262.50
4	A'	1056	1005	24.72
5	A'	806	767	46.43
6	A'	722	687	66.78
7	A'	607	577	230.61
8	A"	3741	3561	76.41
9	A"	1735	1652	404.79
10	A"	1245	1185	42.41
11	A"	579	551	1.24
12	A"	439	418	24.02

Unscaled Zero Point Vibrational Energy (zpe) 8793.8 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8370.0 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 mPW1PW91/6-31+G**

A	B	C
0.42381	0.40382	0.20796

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.070	-1.234	0.000
N2	0.004	0.138	0.000
O3	0.004	0.681	1.091
O4	0.004	0.681	-1.091
H5	-0.287	-1.616	-0.864
H6	-0.287	-1.616	0.864

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3734	2.2044	2.2044	1.0102	1.0102
N2	1.3734		1.2181	1.2181	1.9770	1.9770
O3	2.2044	1.2181		2.1810	3.0301	2.3264
O4	2.2044	1.2181	2.1810		2.3264	3.0301
H5	1.0102	1.9770	3.0301	2.3264		1.7283
H6	1.0102	1.9770	2.3264	3.0301	1.7283

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.431	N1	N2	O4	116.431
N2	N1	H5	111.162	N2	N1	H6	111.162
O3	N2	O4	127.073	H5	N1	H6	117.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.618
2	N	0.268
3	O	-0.170
4	O	-0.170
5	H	0.346
6	H	0.346

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

	x	y	z	Total
	-1.169	-3.936	0.000	4.106
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.664	2.201	0.000
y	2.201	-20.395	0.000
z	0.000	0.000	-24.464

Traceless
	x	y	z
x	-0.234	2.201	0.000
y	2.201	3.169	0.000
z	0.000	0.000	-2.935

Polar
3z²-r²	-5.869
x²-y²	-2.269
xy	2.201
xz	0.000
yz	0.000

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

	x	y	z
x	2.470	-0.015	0.000
y	-0.015	4.627	0.000
z	0.000	0.000	4.991

<r²> (average value of r²) Å²

<r²>	58.208
(<r²>)^1/2	7.629

	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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)