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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-484.108703
Energy at 298.15K
HF Energy	-482.839534
Nuclear repulsion energy	322.374668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1893	1763	487.35
2	A'	1458	1358	61.81
3	A'	1364	1271	273.80
4	A'	936	872	51.52
5	A'	863	804	8.45
6	A'	784	730	458.85
7	A'	733	682	71.03
8	A'	587	547	89.36
9	A'	416	387	27.69
10	A'	223	208	1.60
11	A"	1921	1789	455.97
12	A"	752	701	10.84
13	A"	573	534	0.60
14	A"	87	81	0.19
15	A"	38i	36i	0.21

Atom	x (Å)	y (Å)	z (Å)
O1	0.895	-0.156	0.000
N2	-0.004	-1.212	0.000
N3	0.249	1.084	0.000
O4	0.536	-2.242	0.000
O5	-0.004	1.660	1.429
O6	-1.638	-0.810	0.000
O7	-0.004	1.660	-1.429

	O1	N2	N3	O4	O5	O6	O7
O1		1.3864	1.3979	2.1165	2.4796	2.6157	2.4796
N2	1.3864		2.3097	1.1628	3.2082	1.6829	3.2082
N3	1.3979	2.3097		3.3381	1.5612	2.6735	1.5612
O4	2.1165	1.1628	3.3381		4.1907	2.6032	4.1907
O5	2.4796	3.2082	1.5612	4.1907		3.2886	2.8571
O6	2.6157	1.6829	2.6735	2.6032	3.2886		3.2886
O7	2.4796	3.2082	1.5612	4.1907	2.8571	3.2886

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	O4	111.951	O1	N2	O6	116.573
O1	N3	O5	113.734	O1	N3	O7	113.734
N2	O1	N3	112.103	O4	N2	O6	131.476
O5	N3	O7	132.418

	hartrees
Energy at 0K	-484.109010
Energy at 298.15K	-484.113309
HF Energy	-482.839800
Nuclear repulsion energy	321.644699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1923	1792	381.68
2	A	1457	1358	48.56
3	A	936	872	21.82
4	A	858	800	7.46
5	A	687	640	1.18
6	A	434	404	0.74
7	A	244	227	0.85
8	A	85	79	0.52
9	B	1890	1761	560.40
10	B	1365	1272	280.08
11	B	791	737	471.33
12	B	761	709	14.13
13	B	698	650	157.32
14	B	478	445	67.34
15	B	28	26	0.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.814
N2	0.000	1.200	0.023
N3	0.000	-1.200	0.023
O4	0.634	2.067	0.540
O5	-0.634	-2.067	0.540
O6	-0.669	1.176	-0.967
O7	0.669	-1.176	-0.967

	O1	N2	N3	O4	O5	O6	O7
O1		1.4369	1.4369	2.1791	2.1791	2.2371	2.2371
N2	1.4369		2.3992	1.1921	3.3671	1.1957	2.6593
N3	1.4369	2.3992		3.3671	1.1921	2.6593	1.1957
O4	2.1791	1.1921	3.3671		4.3235	2.1828	3.5759
O5	2.1791	3.3671	1.1921	4.3235		3.5759	2.1828
O6	2.2371	1.1957	2.6593	2.1828	3.5759		2.7057
O7	2.2371	2.6593	1.1957	3.5759	2.1828	2.7057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	O4	111.628	O1	N2	O6	116.075
O1	N3	O5	111.628	O1	N3	O7	116.075
N2	O1	N3	113.200	O4	N2	O6	132.168
O5	N3	O7	132.168

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2)

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