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	hartrees
Energy at 0K	-360.519444
Energy at 298.15K
HF Energy	-359.362607
Nuclear repulsion energy	323.764078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3102	3.75
2	A'	3282	3093	10.18
3	A'	3273	3084	10.77
4	A'	3265	3076	6.61
5	A'	3254	3066	0.31
6	A'	1706	1608	11.90
7	A'	1698	1600	0.78
8	A'	1662	1566	93.91
9	A'	1554	1464	1.78
10	A'	1527	1439	12.42
11	A'	1370	1291	4.25
12	A'	1355	1276	13.77
13	A'	1231	1160	18.39
14	A'	1204	1134	1.37
15	A'	1185	1117	74.18
16	A'	1123	1058	2.55
17	A'	1062	1001	2.91
18	A'	1029	969	0.55
19	A'	845	796	26.89
20	A'	687	647	7.76
21	A'	630	593	0.03
22	A'	453	427	0.60
23	A'	265	250	1.68
24	A"	945	891	0.00
25	A"	931	877	0.91
26	A"	902	850	1.41
27	A"	850	801	0.05
28	A"	744	701	105.34
29	A"	469	442	0.17
30	A"	433	408	1.97
31	A"	396	373	0.03
32	A"	235	222	0.18
33	A"	81	77	0.02

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.057	-0.323
C3	-0.760	-1.683
C4	0.573	-2.117
C5	1.617	-1.190
C6	1.330	0.177
N7	-0.187	2.036
O8	-1.353	2.393
H9	-2.078	0.033
H10	-1.562	-2.409
H11	0.793	-3.177
H12	2.645	-1.529
H13	2.115	0.922

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4000	2.4009	2.7714	2.4087	1.3943	1.4538	2.2506	2.1525	3.3859	3.8537	3.3918	2.1407
C2	1.4000		1.3919	2.4243	2.8118	2.4396	2.5146	2.7322	1.0808	2.1465	3.4010	3.8937	3.4084
C3	2.4009	1.3919		1.4023	2.4279	2.7982	3.7629	4.1188	2.1634	1.0822	2.1549	3.4085	3.8800
C4	2.7714	2.4243	1.4023		1.3958	2.4157	4.2222	4.9041	3.4133	2.1554	1.0824	2.1534	3.4078
C5	2.4087	2.8118	2.4279	1.3958		1.3974	3.6970	4.6544	3.8924	3.4051	2.1507	1.0819	2.1704
C6	1.3943	2.4396	2.7982	2.4157	1.3974		2.3998	3.4800	3.4113	3.8803	3.3968	2.1537	1.0822
N7	1.4538	2.5146	3.7629	4.2222	3.6970	2.3998		1.2191	2.7546	4.6534	5.3043	4.5531	2.5582
O8	2.2506	2.7322	4.1188	4.9041	4.6544	3.4800	1.2191		2.4690	4.8071	5.9689	5.6004	3.7675
H9	2.1525	1.0808	2.1634	3.4133	3.8924	3.4113	2.7546	2.4690		2.4962	4.3061	4.9743	4.2866
H10	3.3859	2.1465	1.0822	2.1554	3.4051	3.8803	4.6534	4.8071	2.4962		2.4768	4.2982	4.9622
H11	3.8537	3.4010	2.1549	1.0824	2.1507	3.3968	5.3043	5.9689	4.3061	2.4768		2.4791	4.3069
H12	3.3918	3.8937	3.4085	2.1534	1.0819	2.1537	4.5531	5.6004	4.9743	4.2982	2.4791		2.5074
H13	2.1407	3.4084	3.8800	3.4078	2.1704	1.0822	2.5582	3.7675	4.2866	4.9622	4.3069	2.5074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.621	C1	C2	H9	119.819
C1	C6	C5	119.267	C1	C6	H13	119.091
C1	N7	O8	114.424	C2	C1	C6	121.630
C2	C1	N7	123.550	C2	C3	C4	120.362
C2	C3	H10	119.844	C3	C2	H9	121.560
C3	C4	C5	120.380	C3	C4	H11	119.729
C4	C3	H10	119.794	C4	C5	C6	119.740
C4	C5	H12	120.181	C5	C4	H11	119.891
C5	C6	H13	121.642	C6	C1	N7	114.819
C6	C5	H12	120.079

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)