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	hartrees
Energy at 0K
Energy at 298.15K	0.062284
HF Energy	0.062284
Nuclear repulsion energy	186.379838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	2995	21.01
2	A'	3065	2985	62.78
3	A'	3055	2975	13.15
4	A'	3048	2969	12.75
5	A'	3044	2965	17.06
6	A'	1992	1941	348.40
7	A'	1783	1736	45.97
8	A'	1779	1733	22.46
9	A'	1568	1527	22.39
10	A'	1546	1506	18.57
11	A'	1322	1287	91.27
12	A'	1316	1282	21.11
13	A'	1227	1195	0.39
14	A'	1162	1132	0.84
15	A'	1155	1125	0.60
16	A'	1111	1082	22.22
17	A'	1107	1078	0.83
18	A'	1042	1015	3.12
19	A'	857	835	28.20
20	A'	659	642	10.07
21	A'	627	611	0.19
22	A'	458	447	0.19
23	A'	249	243	1.40
24	A"	1023	996	0.06
25	A"	985	959	0.01
26	A"	946	921	4.18
27	A"	852	830	0.00
28	A"	772	752	60.13
29	A"	635	618	19.52
30	A"	455	443	1.72
31	A"	355	346	0.00
32	A"	195	190	0.40
33	A"	55	53	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.585
C2	-1.058	-0.329
C3	-0.787	-1.692
C4	0.530	-2.144
C5	1.581	-1.233
C6	1.324	0.133
N7	-0.183	2.036
O8	-1.257	2.522
H9	-2.098	0.021
H10	-1.612	-2.412
H11	0.737	-3.219
H12	2.616	-1.592
H13	2.157	0.848

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3984	2.4091	2.7797	2.4094	1.3990	1.4627	2.3094	2.1727	3.4033	3.8751	3.4035	2.1726
C2	1.3984		1.3895	2.4110	2.7897	2.4267	2.5220	2.8585	1.0974	2.1555	3.4023	3.8850	3.4235
C3	2.4091	1.3895		1.3917	2.4120	2.7906	3.7767	4.2404	2.1572	1.0954	2.1578	3.4041	3.8878
C4	2.7797	2.4110	1.3917		1.3911	2.4116	4.2402	4.9963	3.4044	2.1583	1.0954	2.1579	3.4054
C5	2.4094	2.7897	2.4120	1.3911		1.3903	3.7149	4.7072	3.8871	3.4039	2.1580	1.0953	2.1590
C6	1.3990	2.4267	2.7906	2.4116	1.3903		2.4276	3.5171	3.4241	3.8859	3.4034	2.1556	1.0972
N7	1.4627	2.5220	3.7767	4.2402	3.7149	2.4276		1.1787	2.7800	4.6723	5.3354	4.5827	2.6243
O8	2.3094	2.8585	4.2404	4.9963	4.7072	3.5171	1.1787		2.6390	4.9474	6.0781	5.6507	3.8023
H9	2.1727	1.0974	2.1572	3.4044	3.8871	3.4241	2.7800	2.6390		2.4813	4.3057	4.9824	4.3344
H10	3.4033	2.1555	1.0954	2.1583	3.4039	3.8859	4.6723	4.9474	2.4813		2.4841	4.3066	4.9831
H11	3.8751	3.4023	2.1578	1.0954	2.1580	3.4034	5.3354	6.0781	4.3057	2.4841		2.4849	4.3076
H12	3.4035	3.8850	3.4041	2.1579	1.0953	2.1556	4.5827	5.6507	4.9824	4.3066	2.4849		2.4831
H13	2.1726	3.4235	3.8878	3.4054	2.1590	1.0972	2.6243	3.8023	4.3344	4.9831	4.3076	2.4831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.572	C1	C2	H9	120.562
C1	C6	C5	119.495	C1	C6	H13	120.521
C1	N7	O8	121.551	C2	C1	C6	120.330
C2	C1	N7	123.634	C2	C3	C4	120.200
C2	C3	H10	119.863	C3	C2	H9	119.866
C3	C4	C5	120.167	C3	C4	H11	119.883
C4	C3	H10	119.937	C4	C5	C6	120.236
C4	C5	H12	119.955	C5	C4	H11	119.950
C5	C6	H13	119.984	C6	C1	N7	116.036
C6	C5	H12	119.809

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PM3

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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PM3

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)