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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-485.166395
Energy at 298.15K	-485.170559
HF Energy	-485.166395
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 wB97X-D/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'	1860	1764	382.02
2	A'	1461	1386	66.27
3	A'	1355	1285	333.92
4	A'	934	886	70.83
5	A'	849	805	7.31
6	A'	769	729	362.14
7	A'	704	668	168.86
8	A'	580	551	151.73
9	A'	392	372	71.85
10	A'	211	200	1.61
11	A"	1911	1812	403.39
12	A"	758	719	14.70
13	A"	558	529	1.66
14	A"	88	83	0.10
15	A"	15	14	0.10

Unscaled Zero Point Vibrational Energy (zpe) 6221.7 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5901.3 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 wB97X-D/6-31G*

A	B	C
0.21392	0.06588	0.06524

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.896	-0.160	0.000
N2	-0.007	-1.211	0.000
N3	0.249	1.076	0.000
O4	0.517	-2.249	0.000
O5	-0.007	1.658	1.434
O6	-1.613	-0.788	0.000
O7	-0.007	1.658	-1.434

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.3854	1.3953	2.1230	2.4854	2.5865	2.4854
N2	1.3854		2.3012	1.1630	3.2072	1.6606	3.2072
N3	1.3953	2.3012		3.3360	1.5685	2.6349	1.5685
O4	2.1230	1.1630	3.3360		4.1947	2.5828	4.1947
O5	2.4854	3.2072	1.5685	4.1947		3.2588	2.8679
O6	2.5865	1.6606	2.6349	2.5828	3.2588		3.2588
O7	2.4854	3.2072	1.5685	4.1947	2.8679	3.2588

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	O4	112.539		O1	N2	O6	115.938
O1	N3	O5	113.850		O1	N3	O7	113.850
N2	O1	N3	111.694		O4	N2	O6	131.523
O5	N3	O7	132.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.299
2	N	0.801
3	N	0.712
4	O	-0.322
5	O	-0.271
6	O	-0.351
7	O	-0.271

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

	x	y	z	Total
	0.407	0.495	0.000	0.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -37.904 1.217 0.000 y 1.217 -39.320 0.000 z 0.000 0.000 -37.282

Traceless   x y z x 0.397 1.217 0.000 y 1.217 -1.727 0.000 z 0.000 0.000 1.331

Polar 3z2-r2 2.661 x2-y2 1.416 xy 1.217 xz 0.000 yz 0.000

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

	x	y	z
x	4.167	-0.688	0.000
y	-0.688	6.879	0.000
z	0.000	0.000	4.369

<r²> (average value of r²) Ų

<r2>	172.139
(<r2>)1/2	13.120

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-485.166664
Energy at 298.15K	-485.170909
HF Energy	-485.166664
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 wB97X-D/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	1907	1809	381.16
2	A	1458	1383	48.65
3	A	926	879	29.21
4	A	842	799	2.80
5	A	698	662	0.51
6	A	420	398	0.66
7	A	265	251	0.79
8	A	73	69	0.41
9	B	1864	1768	392.97
10	B	1356	1286	341.75
11	B	776	736	400.04
12	B	758	719	18.28
13	B	655	621	320.06
14	B	436	414	148.87
15	B	47	45	1.58

Unscaled Zero Point Vibrational Energy (zpe) 6239.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5918.6 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 wB97X-D/6-31G*

A	B	C
0.22353	0.06711	0.05925

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.756
N2	0.000	1.289	-0.002
N3	0.000	-1.289	-0.002
O4	0.660	2.079	0.594
O5	-0.660	-2.079	0.594
O6	-0.683	1.388	-0.971
O7	0.683	-1.388	-0.971

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.4956	1.4956	2.1877	2.1877	2.3188	2.3188
N2	1.4956		2.5786	1.1897	3.4842	1.1896	2.9285
N3	1.4956	2.5786		3.4842	1.1897	2.9285	1.1896
O4	2.1877	1.1897	3.4842		4.3634	2.1750	3.8049
O5	2.1877	3.4842	1.1897	4.3634		3.8049	2.1750
O6	2.3188	1.1896	2.9285	2.1750	3.8049		3.0945
O7	2.3188	2.9285	1.1896	3.8049	2.1750	3.0945

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	O4	108.575		O1	N2	O6	118.995
O1	N3	O5	108.575		O1	N3	O7	118.995
N2	O1	N3	119.097		O4	N2	O6	132.167
O5	N3	O7	132.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.312
2	N	0.773
3	N	0.773
4	O	-0.308
5	O	-0.308
6	O	-0.309
7	O	-0.309

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	0.208	0.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -36.068 -1.326 0.000 y -1.326 -39.726 0.000 z 0.000 0.000 -39.014

Traceless   x y z x 3.301 -1.326 0.000 y -1.326 -2.185 0.000 z 0.000 0.000 -1.117

Polar 3z2-r2 -2.233 x2-y2 3.657 xy -1.326 xz 0.000 yz 0.000

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

	x	y	z
x	3.458	0.961	0.000
y	0.961	7.060	0.000
z	0.000	0.000	4.977

<r²> (average value of r²) Ų

<r2>	176.724
(<r2>)1/2	13.294