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	hartrees
Energy at 0K	-361.458773
Energy at 298.15K
HF Energy	-361.458773
Nuclear repulsion energy	324.399295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3103	6.99
2	A'	3234	3096	7.24
3	A'	3225	3087	7.72
4	A'	3218	3081	4.35
5	A'	3207	3070	0.37
6	A'	1699	1626	68.84
7	A'	1673	1601	2.24
8	A'	1636	1567	153.56
9	A'	1504	1440	9.05
10	A'	1491	1427	18.48
11	A'	1369	1311	17.28
12	A'	1326	1270	5.11
13	A'	1204	1152	42.88
14	A'	1183	1132	3.50
15	A'	1148	1099	112.92
16	A'	1096	1049	6.14
17	A'	1042	997	7.88
18	A'	1017	973	0.49
19	A'	843	807	34.17
20	A'	685	655	9.81
21	A'	624	597	0.08
22	A'	451	431	1.04
23	A'	253	242	1.99
24	A"	1021	977	0.01
25	A"	1004	961	0.10
26	A"	961	920	5.10
27	A"	864	827	0.02
28	A"	775	742	55.19
29	A"	697	667	33.58
30	A"	474	453	3.11
31	A"	420	402	0.03
32	A"	243	233	0.22
33	A"	100	96	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.057	-0.321
C3	-0.765	-1.678
C4	0.567	-2.111
C5	1.613	-1.190
C6	1.329	0.174
N7	-0.187	2.027
O8	-1.339	2.393
H9	-2.082	0.047
H10	-1.573	-2.410
H11	0.785	-3.179
H12	2.647	-1.535
H13	2.119	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3989	2.3994	2.7652	2.4065	1.3943	1.4439	2.2414	2.1526	3.3924	3.8555	3.3979	2.1445
C2	1.3989		1.3883	2.4164	2.8078	2.4367	2.5042	2.7289	1.0891	2.1519	3.4001	3.8973	3.4115
C3	2.3994	1.3883		1.4004	2.4282	2.7962	3.7506	4.1118	2.1703	1.0897	2.1578	3.4149	3.8857
C4	2.7652	2.4164	1.4004		1.3941	2.4090	4.2064	4.8906	3.4162	2.1602	1.0903	2.1581	3.4100
C5	2.4065	2.8078	2.4282	1.3941		1.3936	3.6869	4.6427	3.8965	3.4117	2.1545	1.0895	2.1749
C6	1.3943	2.4367	2.7962	2.4090	1.3936		2.3944	3.4701	3.4131	3.8859	3.3971	2.1584	1.0899
N7	1.4439	2.5042	3.7506	4.2064	3.6869	2.3944		1.2084	2.7404	4.6488	5.2964	4.5523	2.5560
O8	2.2414	2.7289	4.1118	4.8906	4.6427	3.4701	1.2084		2.4608	4.8091	5.9634	5.5962	3.7566
H9	2.1526	1.0891	2.1703	3.4162	3.8965	3.4131	2.7404	2.4608		2.5095	4.3159	4.9860	4.2914
H10	3.3924	2.1519	1.0897	2.1602	3.4117	3.8859	4.6488	4.8091	2.5095		2.4802	4.3091	4.9754
H11	3.8555	3.4001	2.1578	1.0903	2.1545	3.3971	5.2964	5.9634	4.3159	2.4802		2.4832	4.3156
H12	3.3979	3.8973	3.4149	2.1581	1.0895	2.1584	4.5523	5.5962	4.9860	4.3091	2.4832		2.5165
H13	2.1445	3.4115	3.8857	3.4100	2.1749	1.0899	2.5560	3.7566	4.2914	4.9754	4.3156	2.5165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.827	C1	C2	H9	119.296
C1	C6	C5	119.356	C1	C6	H13	118.859
C1	N7	O8	115.074	C2	C1	C6	121.467
C2	C1	N7	123.494	C2	C3	C4	120.105
C2	C3	H10	120.070	C3	C2	H9	121.877
C3	C4	C5	120.666	C3	C4	H11	119.556
C4	C3	H10	119.824	C4	C5	C6	119.578
C4	C5	H12	120.177	C5	C4	H11	119.777
C5	C6	H13	121.785	C6	C1	N7	115.039
C6	C5	H12	120.245

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.482
2	C	0.843
3	C	0.581
4	C	0.524
5	C	0.613
6	C	0.579
7	N	-0.094
8	O	-0.513
9	H	-0.652
10	H	-0.588
11	H	-0.581
12	H	-0.569
13	H	-0.626

	x	y	z	Total
	1.107	-3.533	0.000	3.703
CHELPG
AIM
ESP

	x	y	z
x	13.722	-1.642	0.000
y	-1.642	16.471	0.000
z	0.000	0.000	7.167

<r²>	249.488
(<r²>)^1/2	15.795

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)