All results from a given calculation for N₂O₅ (Dinitrogen pentoxide)

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-485.093714
Energy at 298.15K	-485.097417
HF Energy	-485.093714
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	1738	1704	269.12
2	A'	1382	1355	66.77
3	A'	1277	1252	364.08
4	A'	856	839	49.88
5	A'	764	749	17.84
6	A'	728	714	260.41
7	A'	593	581	24.33
8	A'	478	469	175.98
9	A'	277	272	155.60
10	A'	170	166	0.61
11	A"	1869	1833	317.15
12	A"	718	704	10.16
13	A"	466	456	2.15
14	A"	83	81	0.01
15	A"	30	29	0.01

Unscaled Zero Point Vibrational Energy (zpe) 5713.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5601.6 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 B97D3/6-31G*

A	B	C
0.20790	0.06140	0.06075

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.907	-0.165	0.000
N2	-0.077	-1.239	0.000
N3	0.114	1.283	0.000
O4	0.465	-2.318	0.000
O5	-0.077	1.685	1.105
O6	-1.249	-0.925	0.000
O7	-0.077	1.685	-1.105

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.4564	1.6512	2.1976	2.3695	2.2862	2.3695
N2	1.4564		2.5291	1.2079	3.1256	1.2130	3.1256
N3	1.6512	2.5291		3.6182	1.1915	2.5956	1.1915
O4	2.1976	1.2079	3.6182		4.1880	2.2085	4.1880
O5	2.3695	3.1256	1.1915	4.1880		3.0672	2.2103
O6	2.2862	1.2130	2.5956	2.2085	3.0672		3.0672
O7	2.3695	3.1256	1.1915	4.1880	2.2103	3.0672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	O4	110.805		O1	N2	O6	117.553
O1	N3	O5	111.910		O1	N3	O7	111.910
N2	O1	N3	108.790		O4	N2	O6	131.641
O5	N3	O7	136.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.295
2	N	0.724
3	N	0.654
4	O	-0.298
5	O	-0.223
6	O	-0.339
7	O	-0.223

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

	x	y	z	Total
	0.173	1.311	0.000	1.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -37.770 0.980 0.000 y 0.980 -37.847 0.000 z 0.000 0.000 -36.564

Traceless   x y z x -0.565 0.980 0.000 y 0.980 -0.680 0.000 z 0.000 0.000 1.245

Polar 3z2-r2 2.489 x2-y2 0.076 xy 0.980 xz 0.000 yz 0.000

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

	x	y	z
x	4.362	-0.663	0.000
y	-0.663	8.252	0.000
z	0.000	0.000	4.420

<r²> (average value of r²) Ų

<r2>	181.668
(<r2>)1/2	13.478

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-485.094263
Energy at 298.15K	-485.097880
HF Energy	-485.094263
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	1832	1796	371.29
2	A	1379	1352	35.63
3	A	848	832	26.01
4	A	758	743	0.02
5	A	655	642	0.02
6	A	348	341	0.90
7	A	203	199	0.14
8	A	47	46	0.14
9	B	1787	1752	195.63
10	B	1285	1259	403.04
11	B	729	714	275.88
12	B	693	679	18.85
13	B	489	479	149.92
14	B	251	246	345.50
15	B	55	54	10.31

Unscaled Zero Point Vibrational Energy (zpe) 5679.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5567.8 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 B97D3/6-31G*

A	B	C
0.21878	0.06306	0.05266

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.826
N2	0.000	1.313	0.004
N3	0.000	-1.313	0.004
O4	0.432	2.201	0.687
O5	-0.432	-2.201	0.687
O6	-0.459	1.267	-1.103
O7	0.459	-1.267	-1.103

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.5495	1.5495	2.2474	2.2474	2.3530	2.3530
N2	1.5495		2.6267	1.2004	3.6061	1.1992	2.8448
N3	1.5495	2.6267		3.6061	1.2004	2.8448	1.1992
O4	2.2474	1.2004	3.6061		4.4862	2.2068	3.9024
O5	2.2474	3.6061	1.2004	4.4862		3.9024	2.2068
O6	2.3530	1.1992	2.8448	2.2068	3.9024		2.6948
O7	2.3530	2.8448	1.1992	3.9024	2.2068	2.6948

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	O4	108.966		O1	N2	O6	117.181
O1	N3	O5	108.966		O1	N3	O7	117.181
N2	O1	N3	115.902		O4	N2	O6	133.753
O5	N3	O7	133.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.311
2	N	0.706
3	N	0.706
4	O	-0.272
5	O	-0.272
6	O	-0.278
7	O	-0.278

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

	x	y	z	Total
	0.000	0.000	-0.159	0.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -35.022 -0.896 0.000 y -0.896 -38.365 0.000 z 0.000 0.000 -39.107

Traceless   x y z x 3.714 -0.896 0.000 y -0.896 -1.301 0.000 z 0.000 0.000 -2.414

Polar 3z2-r2 -4.827 x2-y2 3.343 xy -0.896 xz 0.000 yz 0.000

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

	x	y	z
x	2.945	0.728	0.000
y	0.728	8.608	0.000
z	0.000	0.000	5.614

<r²> (average value of r²) Ų

<r2>	189.585
(<r2>)1/2	13.769