CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-99.235776
Energy at 298.15K	-99.239491
Nuclear repulsion energy	165.746272

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1599	1558	240.99
2	A	1244	1213	40.05
3	A	809	788	17.04
4	A	715	697	3.07
5	A	588	573	0.42
6	A	363	354	0.38
7	A	187	182	0.68
8	A	64	62	0.26
9	B	1562	1523	261.07
10	B	1157	1127	323.31
11	B	676	659	417.69
12	B	635	619	13.89
13	B	563	549	250.37
14	B	376	366	119.46
15	B	38	37	0.15

Unscaled Zero Point Vibrational Energy (zpe) 5287.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 5153.0 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/CEP-121G

A	B	C
0.20109	0.05982	0.05322

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.868
N2	0.000	1.300	0.018
N3	0.000	-1.300	0.018
O4	0.620	2.215	0.606
O5	-0.620	-2.215	0.606
O6	-0.649	1.272	-1.055
O7	0.649	-1.272	-1.055

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.5533	1.5533	2.3149	2.3149	2.3950	2.3950
N2	1.5533		2.6007	1.2514	3.6175	1.2543	2.8618
N3	1.5533	2.6007		3.6175	1.2514	2.8618	1.2543
O4	2.3149	1.2514	3.6175		4.6000	2.2928	3.8623
O5	2.3149	3.6175	1.2514	4.6000		3.8623	2.2928
O6	2.3950	1.2543	2.8618	2.2928	3.8623		2.8557
O7	2.3950	2.8618	1.2543	3.8623	2.2928	2.8557

picture of Dinitrogen pentoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	O4	110.792	O1	N2	O6	116.683
O1	N3	O5	110.792	O1	N3	O7	116.683
N2	O1	N3	113.687	O4	N2	O6	132.414
O5	N3	O7	132.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.076
2	N	0.050
3	N	0.050
4	O	-0.009
5	O	-0.009
6	O	-0.003
7	O	-0.003

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	0.098	0.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.659	-1.518	0.000
y	-1.518	-41.078	0.000
z	0.000	0.000	-41.013

Traceless
	x	y	z
x	3.387	-1.518	0.000
y	-1.518	-1.743	0.000
z	0.000	0.000	-1.645

Polar
3z²-r²	-3.289
x²-y²	3.420
xy	-1.518
xz	0.000
yz	0.000

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

	x	y	z
x	3.897	1.263	0.000
y	1.263	9.215	0.000
z	0.000	0.000	5.884

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

	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 N2O5 (Dinitrogen pentoxide)

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2)

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