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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-485.535721
Energy at 298.15K	-485.539630
HF Energy	-485.535721
Nuclear repulsion energy	317.689841

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 TPSSh/cc-pVTZ

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'	1745	1690	367.98
2	A'	1383	1339	64.79
3	A'	1278	1238	346.59
4	A'	885	857	55.12
5	A'	805	779	10.15
6	A'	745	721	284.81
7	A'	631	611	77.62
8	A'	501	485	237.97
9	A'	317	307	174.84
10	A'	176	171	1.05
11	A"	1839	1781	404.45
12	A"	743	720	10.19
13	A"	505	489	1.91
14	A"	87	84	0.05
15	A"	24	23	0.01

Unscaled Zero Point Vibrational Energy (zpe) 5832.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 5647.1 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 TPSSh/cc-pVTZ

A	B	C
0.21212	0.06328	0.06259

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.896	-0.160	0.000
N2	-0.007	-1.215	0.000
N3	0.247	1.079	0.000
O4	0.512	-2.256	0.000
O5	-0.007	1.663	1.437
O6	-1.605	-0.791	0.000
O7	-0.007	1.663	-1.437

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.3893	1.3986	2.1318	2.4901	2.5803	2.4901
N2	1.3893		2.3086	1.1633	3.2166	1.6542	3.2166
N3	1.3986	2.3086		3.3462	1.5713	2.6323	1.5713
O4	2.1318	1.1633	3.3462		4.2063	2.5755	4.2063
O5	2.4901	3.2166	1.5713	4.2063		3.2617	2.8734
O6	2.5803	1.6542	2.6323	2.5755	3.2617		3.2617
O7	2.4901	3.2166	1.5713	4.2063	2.8734	3.2617

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	O4	112.960		O1	N2	O6	115.674
O1	N3	O5	113.824		O1	N3	O7	113.824
N2	O1	N3	111.795		O4	N2	O6	131.367
O5	N3	O7	132.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.199
2	N	0.478
3	N	0.419
4	O	-0.198
5	O	-0.134
6	O	-0.231
7	O	-0.134

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

	x	y	z	Total
	-0.245	-0.956	0.000	0.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.760	-0.676	0.000
y	-0.676	8.225	0.000
z	0.000	0.000	4.827

<r²> (average value of r²) Ų

<r2>	177.554
(<r2>)1/2	13.325

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-485.536346
Energy at 298.15K	-485.540213
HF Energy	-485.536346
Nuclear repulsion energy	315.374885

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 TPSSh/cc-pVTZ

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	1821	1763	454.97
2	A	1380	1336	38.79
3	A	877	849	27.16
4	A	794	769	0.54
5	A	681	659	0.01
6	A	368	356	1.25
7	A	218	211	0.32
8	A	55	53	0.26
9	B	1774	1717	293.37
10	B	1284	1243	372.57
11	B	745	721	292.27
12	B	727	704	21.05
13	B	533	516	244.81
14	B	303	294	359.23
15	B	54	52	3.91

Unscaled Zero Point Vibrational Energy (zpe) 5805.6 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 5621.5 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 TPSSh/cc-pVTZ

A	B	C
0.22298	0.06463	0.05467

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.796
N2	0.000	1.231	0.020
N3	0.000	-1.231	0.020
O4	0.604	2.095	0.570
O5	-0.604	-2.095	0.570
O6	-0.639	1.217	-0.986
O7	0.639	-1.217	-0.986

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.4556	1.4556	2.1917	2.1917	2.2507	2.2507
N2	1.4556		2.4629	1.1886	3.4249	1.1918	2.7233
N3	1.4556	2.4629		3.4249	1.1886	2.7233	1.1918
O4	2.1917	1.1886	3.4249		4.3600	2.1764	3.6592
O5	2.1917	3.4249	1.1886	4.3600		3.6592	2.1764
O6	2.2507	1.1918	2.7233	2.1764	3.6592		2.7500
O7	2.2507	2.7233	1.1918	3.6592	2.1764	2.7500

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	O4	111.565		O1	N2	O6	116.098
O1	N3	O5	111.565		O1	N3	O7	116.098
N2	O1	N3	115.555		O4	N2	O6	132.215
O5	N3	O7	132.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.218
2	N	0.460
3	N	0.460
4	O	-0.175
5	O	-0.175
6	O	-0.177
7	O	-0.177

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	-0.074	0.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	3.502	0.791	0.000
y	0.791	8.612	0.000
z	0.000	0.000	5.900

<r²> (average value of r²) Ų

<r2>	185.022
(<r2>)1/2	13.602