CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+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 B3PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-260.956541
Energy at 298.15K	-260.961544
HF Energy	-260.956541
Nuclear repulsion energy	127.363699

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3420	42.49
2	A'	1611	1547	81.00
3	A'	1423	1367	260.66
4	A'	1038	997	25.02
5	A'	796	764	49.09
6	A'	715	687	71.95
7	A'	603	579	221.19
8	A"	3714	3565	71.26
9	A"	1712	1643	386.77
10	A"	1234	1184	41.77
11	A"	573	550	1.24
12	A"	434	416	24.12

Unscaled Zero Point Vibrational Energy (zpe) 8707.3 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 8359.9 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 B3PW91/6-31+G**

A	B	C
0.42108	0.40115	0.20662

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.072	-1.238	0.000
N2	0.003	0.139	0.000
O3	0.003	0.683	1.094
O4	0.003	0.683	-1.094
H5	-0.289	-1.620	-0.865
H6	-0.289	-1.620	0.865

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3789	2.2119	2.2119	1.0122	1.0122
N2	1.3789		1.2218	1.2218	1.9821	1.9821
O3	2.2119	1.2218		2.1882	3.0378	2.3329
O4	2.2119	1.2218	2.1882		2.3329	3.0378
H5	1.0122	1.9821	3.0378	2.3329		1.7300
H6	1.0122	1.9821	2.3329	3.0378	1.7300

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.401	N1	N2	O4	116.401
N2	N1	H5	111.054	N2	N1	H6	111.054
O3	N2	O4	127.128	H5	N1	H6	117.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.613
2	N	0.273
3	O	-0.172
4	O	-0.172
5	H	0.342
6	H	0.342

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

	x	y	z	Total
	-1.172	-3.913	0.000	4.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.655	2.213	0.000
y	2.213	-20.395	0.000
z	0.000	0.000	-24.458

Traceless
	x	y	z
x	-0.228	2.213	0.000
y	2.213	3.162	0.000
z	0.000	0.000	-2.934

Polar
3z²-r²	-5.867
x²-y²	-2.260
xy	2.213
xz	0.000
yz	0.000

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

	x	y	z
x	2.485	-0.015	0.000
y	-0.015	4.701	0.000
z	0.000	0.000	5.030

<r²> (average value of r²) Å²

<r²>	58.487
(<r²>)^1/2	7.648

	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: B3PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)