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

	hartrees
Energy at 0K	-484.077723
Energy at 298.15K	-484.082009
HF Energy	-482.825380
Nuclear repulsion energy	322.938792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1922	1803	411.50
2	A'	1472	1381	64.37
3	A'	1375	1290	280.36
4	A'	944	886	61.00
5	A'	869	816	8.43
6	A'	796	747	474.44
7	A'	736	691	53.00
8	A'	597	560	71.30
9	A'	418	393	25.01
10	A'	226	212	1.80
11	A"	1954	1834	389.29
12	A"	759	712	14.69
13	A"	573	538	0.91
14	A"	90	84	0.11
15	A"	24	23	0.21

Atom	x (Å)	y (Å)	z (Å)
O1	0.896	-0.158	0.000
N2	-0.004	-1.211	0.000
N3	0.250	1.082	0.000
O4	0.534	-2.242	0.000
O5	-0.004	1.658	1.429
O6	-1.637	-0.803	0.000
O7	-0.004	1.658	-1.429

	O1	N2	N3	O4	O5	O6	O7
O1		1.3856	1.3979	2.1155	2.4792	2.6146	2.4792
N2	1.3856		2.3065	1.1631	3.2044	1.6835	3.2044
N3	1.3979	2.3065		3.3357	1.5611	2.6669	1.5611
O4	2.1155	1.1631	3.3357		4.1876	2.6052	4.1876
O5	2.4792	3.2044	1.5611	4.1876		3.2806	2.8573
O6	2.6146	1.6835	2.6669	2.6052	3.2806		3.2806
O7	2.4792	3.2044	1.5611	4.1876	2.8573	3.2806

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

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

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	111.903	O1	N2	O6	116.504
O1	N3	O5	113.715	O1	N3	O7	113.715
N2	O1	N3	111.916	O4	N2	O6	131.593
O5	N3	O7	132.459

	hartrees
Energy at 0K	-484.077609
Energy at 298.15K
HF Energy	-482.825291
Nuclear repulsion energy	321.991838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1956	1835	336.09
2	A	1471	1380	50.53
3	A	941	883	26.38
4	A	861	808	5.09
5	A	691	648	1.28
6	A	437	410	0.42
7	A	251	236	0.96
8	A	80	75	0.44
9	B	1921	1803	462.98
10	B	1376	1291	289.68
11	B	803	754	510.05
12	B	760	713	12.15
13	B	702	658	131.01
14	B	476	447	58.00
15	B	10i	9i	0.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.818
N2	0.000	1.196	0.024
N3	0.000	-1.196	0.024
O4	0.618	2.070	0.547
O5	-0.618	-2.070	0.547
O6	-0.652	1.160	-0.977
O7	0.652	-1.160	-0.977

	O1	N2	N3	O4	O5	O6	O7
O1		1.4359	1.4359	2.1777	2.1777	2.2341	2.2341
N2	1.4359		2.3928	1.1913	3.3656	1.1949	2.6416
N3	1.4359	2.3928		3.3656	1.1913	2.6416	1.1949
O4	2.1777	1.1913	3.3656		4.3214	2.1825	3.5716
O5	2.1777	3.3656	1.1913	4.3214		3.5716	2.1825
O6	2.2341	1.1949	2.6416	2.1825	3.5716		2.6612
O7	2.2341	2.6416	1.1949	3.5716	2.1825	2.6612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	O4	111.633	O1	N2	O6	115.949
O1	N3	O5	111.633	O1	N3	O7	115.949
N2	O1	N3	112.857	O4	N2	O6	132.301
O5	N3	O7	132.301

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C2)

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