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

Energy calculated at G3B3

	hartrees
Energy at 0K	-485.115690
Energy at 298.15K	-485.109183
HF Energy	-485.324189
Nuclear repulsion energy	317.923446

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 B3LYP/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'	1796	1725	333.27
2	A'	1415	1359	62.02
3	A'	1310	1258	347.20
4	A'	895	859	60.58
5	A'	814	782	11.17
6	A'	749	719	296.88
7	A'	647	621	110.10
8	A'	526	505	203.21
9	A'	343	330	123.37
10	A'	190	183	1.33
11	A"	1867	1793	367.01
12	A"	736	707	12.98
13	A"	519	498	1.89
14	A"	85	82	0.06
15	A"	5i	5i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 5943.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 5707.3 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 B3LYP/6-31G*

A	B	C
0.21059	0.06384	0.06317

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.883	0.125	0.000
N2	0.078	1.214	0.000
N3	-0.122	-1.234	0.000
O4	-0.479	2.276	0.000
O5	1.246	0.913	0.000
O6	0.078	-1.649	1.099
O7	0.078	-1.649	-1.099

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.4525	1.5579	2.1893	2.2701	2.2969	2.2969
N2	1.4525		2.4568	1.1992	1.2060	3.0663	3.0663
N3	1.5579	2.4568		3.5290	2.5465	1.1911	1.1911
O4	2.1893	1.1992	3.5290		2.1979	4.1137	4.1137
O5	2.2701	1.2060	2.5465	2.1979		3.0224	3.0224
O6	2.2969	3.0663	1.1911	4.1137	3.0224		2.1976
O7	2.2969	3.0663	1.1911	4.1137	3.0224	2.1976

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	O4	111.354		O1	N2	O6	43.416
O1	N3	O5	60.825		O1	N3	O7	113.697
N2	O1	N3	112.792		O4	N2	O6	144.166
O5	N3	O7	102.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.295
2	N	0.768
3	N	0.689
4	O	-0.309
5	O	-0.343
6	O	-0.255
7	O	-0.255

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

	x	y	z	Total
	-0.305	-0.705	0.000	0.768
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	0.000
(<r2>)1/2	0.000

Energy calculated at G3B3

	hartrees
Energy at 0K	-485.115814
Energy at 298.15K	-485.108416
HF Energy	-485.324711
Nuclear repulsion energy	316.168101

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 B3LYP/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	1857	1783	375.75
2	A	1412	1356	42.73
3	A	887	851	29.06
4	A	804	772	0.83
5	A	675	648	0.17
6	A	385	370	0.82
7	A	227	218	0.46
8	A	62	59	0.29
9	B	1812	1740	306.15
10	B	1313	1261	362.71
11	B	751	721	319.65
12	B	726	697	21.95
13	B	572	549	277.14
14	B	361	347	249.52
15	B	46	45	2.06

Unscaled Zero Point Vibrational Energy (zpe) 5944.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 5708.1 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 B3LYP/6-31G*

A	B	C
0.22102	0.06517	0.05626

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.825
N2	0.000	1.265	0.011
N3	0.000	-1.265	0.011
O4	0.524	2.147	0.626
O5	-0.524	-2.147	0.626
O6	-0.553	1.222	-1.049
O7	0.553	-1.222	-1.049

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.5047	1.5047	2.2189	2.2189	2.3048	2.3048
N2	1.5047		2.5309	1.1958	3.5068	1.1963	2.7601
N3	1.5047	2.5309		3.5068	1.1958	2.7601	1.1963
O4	2.2189	1.1958	3.5068		4.4199	2.1956	3.7628
O5	2.2189	3.5068	1.1958	4.4199		3.7628	2.1956
O6	2.3048	1.1963	2.7601	2.1956	3.7628		2.6830
O7	2.3048	2.7601	1.1963	3.7628	2.1956	2.6830

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	O4	111.715		O1	N2	O6	116.059
O1	N3	O5	111.715		O1	N3	O7	116.059
N2	O1	N3	115.395		O4	N2	O6	132.112
O5	N3	O7	132.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.310
2	N	0.745
3	N	0.745
4	O	-0.293
5	O	-0.293
6	O	-0.297
7	O	-0.297

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	0.061	0.061
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	0.000
(<r2>)1/2	0.000