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	hartrees
Energy at 0K	-361.231454
Energy at 298.15K
HF Energy	-361.231454
Nuclear repulsion energy	322.893791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3098	13.64
2	A'	3128	3093	8.60
3	A'	3121	3086	2.60
4	A'	3115	3080	3.03
5	A'	3106	3071	0.92
6	A'	1596	1578	1.08
7	A'	1588	1570	1.23
8	A'	1511	1494	162.99
9	A'	1452	1436	9.47
10	A'	1430	1414	65.54
11	A'	1364	1349	14.09
12	A'	1291	1277	7.28
13	A'	1163	1150	10.14
14	A'	1154	1142	1.13
15	A'	1078	1066	156.43
16	A'	1067	1055	16.80
17	A'	1011	999	8.89
18	A'	991	980	2.26
19	A'	804	795	46.76
20	A'	666	658	6.65
21	A'	604	598	0.18
22	A'	431	426	1.68
23	A'	247	244	1.88
24	A"	951	941	0.19
25	A"	946	936	0.06
26	A"	918	908	2.74
27	A"	834	824	0.00
28	A"	742	734	67.86
29	A"	628	621	15.09
30	A"	445	440	1.68
31	A"	397	392	0.01
32	A"	230	228	0.36
33	A"	111	110	0.06

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.059	-0.326
C3	-0.769	-1.686
C4	0.567	-2.120
C5	1.618	-1.197
C6	1.334	0.169
N7	-0.182	2.035
O8	-1.348	2.414
H9	-2.083	0.052
H10	-1.577	-2.420
H11	0.786	-3.190
H12	2.653	-1.545
H13	2.121	0.926

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4039	2.4074	2.7745	2.4150	1.4008	1.4502	2.2633	2.1526	3.4029	3.8664	3.4085	2.1468
C2	1.4039		1.3901	2.4213	2.8151	2.4437	2.5183	2.7555	1.0919	2.1567	3.4066	3.9063	3.4177
C3	2.4074	1.3901		1.4050	2.4366	2.8039	3.7662	4.1404	2.1790	1.0919	2.1635	3.4243	3.8953
C4	2.7745	2.4213	1.4050		1.3989	2.4141	4.2216	4.9220	3.4269	2.1653	1.0919	2.1632	3.4197
C5	2.4150	2.8151	2.4366	1.3989		1.3950	3.6989	4.6728	3.9064	3.4214	2.1598	1.0913	2.1817
C6	1.4008	2.4437	2.8039	2.4141	1.3950		2.4039	3.4975	3.4191	3.8957	3.4032	2.1622	1.0921
N7	1.4502	2.5183	3.7662	4.2216	3.6989	2.4039		1.2260	2.7464	4.6675	5.3133	4.5657	2.5560
O8	2.2633	2.7555	4.1404	4.9220	4.6728	3.4975	1.2260		2.4735	4.8392	5.9965	5.6280	3.7746
H9	2.1526	1.0919	2.1790	3.4269	3.9064	3.4191	2.7464	2.4735		2.5233	4.3295	4.9976	4.2940
H10	3.4029	2.1567	1.0919	2.1653	3.4214	3.8957	4.6675	4.8392	2.5233		2.4857	4.3193	4.9872
H11	3.8664	3.4066	2.1635	1.0919	2.1598	3.4032	5.3133	5.9965	4.3295	2.4857		2.4879	4.3271
H12	3.4085	3.9063	3.4243	2.1632	1.0913	2.1622	4.5657	5.6280	4.9976	4.3193	2.4879		2.5273
H13	2.1468	3.4177	3.8953	3.4197	2.1817	1.0921	2.5560	3.7746	4.2940	4.9872	4.3271	2.5273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.004	C1	C2	H9	118.663
C1	C6	C5	119.489	C1	C6	H13	118.372
C1	N7	O8	115.245	C2	C1	C6	121.215
C2	C1	N7	123.841	C2	C3	C4	120.055
C2	C3	H10	120.194	C3	C2	H9	122.332
C3	C4	C5	120.687	C3	C4	H11	119.575
C4	C3	H10	119.750	C4	C5	C6	119.550
C4	C5	H12	120.107	C5	C4	H11	119.738
C5	C6	H13	122.139	C6	C1	N7	114.944
C6	C5	H12	120.343

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBE/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.156
2	C	-0.101
3	C	-0.071
4	C	-0.098
5	C	-0.063
6	C	-0.122
7	N	0.172
8	O	-0.147
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.119
13	H	0.107

	x	y	z	Total
	1.165	-3.807	0.000	3.981
CHELPG
AIM
ESP

	x	y	z
x	13.507	-1.859	0.000
y	-1.859	16.678	0.000
z	0.000	0.000	6.016

<r²>	251.776
(<r²>)^1/2	15.867

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)