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State	Conformation	minimum conformation	conformer description	state description
1	1	no	all bonds equal	²A₁^'
1	2	yes	one short, two long	²B₂
1	3	no	one long, two short	²B₂

	hartrees
Energy at 0K	-280.133567
Energy at 298.15K
HF Energy	-280.133567
Nuclear repulsion energy	119.865634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1229	1170	0.66
2	A₁	986	939	21.29
3	A₁	355	339	47.68
4	B₁	805	766	12.60
5	B₂	1333	1270	25.57
6	B₂	294i	280i	11.86

Atom	y (Å)	z (Å)
N1	0.000	-0.091
O2	0.000	1.255
O3	1.092	-0.588
O4	-1.092	-0.588

	N1	O2	O3	O4
N1		1.3457	1.2001	1.2001
O2	1.3457		2.1423	2.1423
O3	1.2001	2.1423		2.1845
O4	1.2001	2.1423	2.1845

All results from a given calculation for NO₃ (Nitrogen trioxide)

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (all bonds equal)

Conformer 2 (one short, two long)

Conformer 3 (one long, two short)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-280.133766
Energy at 298.15K	-280.135622
HF Energy	-280.133766
Nuclear repulsion energy	119.799114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1524	1452	134.39
2	A₁	1153	1098	3.58
3	A₁	339	323	0.03
4	B₁	799	761	13.13
5	B₂	946	901	49.78
6	B₂	390	372	71.87

Atom	y (Å)	z (Å)
N1	0.000	0.068
O2	0.000	1.268
O3	1.024	-0.664
O4	-1.024	-0.664

	N1	O2	O3	O4
N1		1.2004	1.2583	1.2583
O2	1.2004		2.1864	2.1864
O3	1.2583	2.1864		2.0480
O4	1.2583	2.1864	2.0480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1227	1168	0.69
2	A₁	991	944	20.99
3	A₁	336	320	50.31
4	B₁	805	766	12.60
5	B₂	1326	1262	22.61
6	B₂	297i	283i	12.99

	N1	O2	O3	O4
N1		1.3430	1.2016	1.2016
O2	1.3430		2.1401	2.1401
O3	1.2016	2.1401		2.1890
O4	1.2016	2.1401	2.1890

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	O3	114.475		O2	N1	O4	114.475
O3	N1	O4	131.050

Number	Element	Mulliken
1	N	0.093
2	O	0.005
3	O	-0.049
4	O	-0.049

	x	y	z	Total
	0.000	0.000	0.207	0.207
CHELPG
AIM
ESP

<r²>	50.085
(<r²>)^1/2	7.077

All results from a given calculation for NO3 (Nitrogen trioxide)

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (all bonds equal)

Conformer 2 (one short, two long)

Conformer 3 (one long, two short)

All results from a given calculation for NO₃ (Nitrogen trioxide)