CCCBDB calculation results Page

using model chemistry: HSEh1PBE/3-21G*

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 HSEh1PBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-259.298581
Energy at 298.15K	-259.303226
HF Energy	-259.298581
Nuclear repulsion energy	123.861449

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3378	52.71
2	A'	1580	1517	69.58
3	A'	1232	1182	228.67
4	A'	931	894	8.07
5	A'	705	677	20.53
6	A'	635	610	23.59
7	A'	353	339	382.55
8	A"	3701	3552	73.34
9	A"	1496	1436	108.55
10	A"	1126	1081	48.70
11	A"	523	502	6.31
12	A"	441	423	11.63

Unscaled Zero Point Vibrational Energy (zpe) 8121.4 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 7795.7 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 HSEh1PBE/3-21G*

A	B	C
0.38925	0.38815	0.19491

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.045	-1.257	0.000
N2	0.006	0.143	0.000
O3	0.006	0.694	1.142
O4	0.006	0.694	-1.142
H5	-0.221	-1.656	-0.892
H6	-0.221	-1.656	0.892

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3998	2.2610	2.2610	1.0133	1.0133
N2	1.3998		1.2681	1.2681	2.0205	2.0205
O3	2.2610	1.2681		2.2834	3.1167	2.3744
O4	2.2610	1.2681	2.2834		2.3744	3.1167
H5	1.0133	2.0205	3.1167	2.3744		1.7849
H6	1.0133	2.0205	2.3744	3.1167	1.7849

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.788	N1	N2	O4	115.788
N2	N1	H5	112.726	N2	N1	H6	112.726
O3	N2	O4	128.401	H5	N1	H6	123.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.480
2	N	0.390
3	O	-0.316
4	O	-0.316
5	H	0.361
6	H	0.361

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

	x	y	z	Total
	-1.100	-3.903	0.000	4.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.087	1.882	0.000
y	1.882	-19.331	0.000
z	0.000	0.000	-23.657

Traceless
	x	y	z
x	-0.593	1.882	0.000
y	1.882	3.540	0.000
z	0.000	0.000	-2.948

Polar
3z²-r²	-5.896
x²-y²	-2.755
xy	1.882
xz	0.000
yz	0.000

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

	x	y	z
x	0.828	0.067	0.000
y	0.067	3.640	0.000
z	0.000	0.000	4.029

<r²> (average value of r²) Å²

<r²>	60.509
(<r²>)^1/2	7.779

	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: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)