CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-485.366639
Energy at 298.15K	-485.370660
Nuclear repulsion energy	317.732093

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1847	1782	387.34
2	A	1405	1356	36.48
3	A	894	863	24.48
4	A	816	787	1.25
5	A	690	666	0.19
6	A	391	377	0.75
7	A	229	221	0.40
8	A	62	60	0.27
9	B	1801	1738	309.22
10	B	1308	1262	326.95
11	B	756	730	283.50
12	B	746	720	15.99
13	B	581	561	282.21
14	B	359	346	261.49
15	B	48	46	1.88

Unscaled Zero Point Vibrational Energy (zpe) 5966.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 5757.6 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 B3LYP/6-31G(2df,p)

A	B	C
0.22332	0.06582	0.05670

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.817
N2	0.000	1.261	0.011
N3	0.000	-1.261	0.011
O4	0.516	2.136	0.629
O5	-0.516	-2.136	0.629
O6	-0.545	1.219	-1.046
O7	0.545	-1.219	-1.046

Atom - Atom Distances (Å)

	O1	N2	N3	O4	O5	O6	O7
O1		1.4964	1.4964	2.2060	2.2060	2.2922	2.2922
N2	1.4964		2.5217	1.1898	3.4915	1.1900	2.7504
N3	1.4964	2.5217		3.4915	1.1898	2.7504	1.1900
O4	2.2060	1.1898	3.4915		4.3960	2.1850	3.7506
O5	2.2060	3.4915	1.1898	4.3960		3.7506	2.1850
O6	2.2922	1.1900	2.7504	2.1850	3.7506		2.6710
O7	2.2922	2.7504	1.1900	3.7506	2.1850	2.6710

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	109.892	O1	N2	O6	116.674
O1	N3	O5	109.892	O1	N3	O7	116.674
N2	O1	N3	114.821	O4	N2	O6	133.322
O5	N3	O7	133.322

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.353
2	N	0.758
3	N	0.758
4	O	-0.292
5	O	-0.292
6	O	-0.289
7	O	-0.289

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	0.094	0.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.416	-1.134	0.000
y	-1.134	-39.091	0.000
z	0.000	0.000	-38.761

Traceless
	x	y	z
x	3.510	-1.134	0.000
y	-1.134	-2.003	0.000
z	0.000	0.000	-1.507

Polar
3z²-r²	-3.015
x²-y²	3.675
xy	-1.134
xz	0.000
yz	0.000

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

	x	y	z
x	3.705	0.775	0.000
y	0.775	7.992	0.000
z	0.000	0.000	5.439

<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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2)

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