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	hartrees
Energy at 0K	-358.120635
Energy at 298.15K
HF Energy	-357.309042
Nuclear repulsion energy	319.549097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3076	2.79
2	A'	3181	3058	8.67
3	A'	3170	3047	11.18
4	A'	3161	3038	5.60
5	A'	3149	3027	0.26
6	A'	1609	1547	1.40
7	A'	1601	1539	5.77
8	A'	1522	1463	5.44
9	A'	1502	1443	9.69
10	A'	1371	1318	1.92
11	A'	1271	1222	4.49
12	A'	1236	1188	16.71
13	A'	1221	1174	3.12
14	A'	1185	1139	6.01
15	A'	1101	1058	37.76
16	A'	1093	1050	25.65
17	A'	1043	1002	11.76
18	A'	1013	974	0.58
19	A'	773	743	30.56
20	A'	662	637	9.92
21	A'	647	622	0.01
22	A'	434	417	1.00
23	A'	262	251	2.38
24	A"	984	946	1.46
25	A"	955	917	0.29
26	A"	942	905	6.71
27	A"	868	834	0.01
28	A"	767	737	78.10
29	A"	684	657	17.97
30	A"	477	458	3.27
31	A"	423	406	0.01
32	A"	244	234	0.08
33	A"	121	116	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.025	-0.358
C3	-0.689	-1.719
C4	0.668	-2.110
C5	1.687	-1.139
C6	1.349	0.227
N7	-0.269	2.070
O8	-1.537	2.324
H9	-2.056	-0.012
H10	-1.474	-2.475
H11	0.926	-3.168
H12	2.733	-1.443
H13	2.114	1.002

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4047	2.4213	2.7931	2.4246	1.4007	1.4920	2.3086	2.1456	3.4114	3.8827	3.4134	2.1519
C2	1.4047		1.4019	2.4363	2.8225	2.4455	2.5428	2.7309	1.0869	2.1634	3.4215	3.9115	3.4216
C3	2.4213	1.4019		1.4121	2.4458	2.8180	3.8119	4.1314	2.1863	1.0893	2.1703	3.4330	3.9068
C4	2.7931	2.4363	1.4121		1.4075	2.4340	4.2834	4.9524	3.4376	2.1725	1.0896	2.1700	3.4317
C5	2.4246	2.8225	2.4458	1.4075		1.4071	3.7582	4.7322	3.9086	3.4313	2.1671	1.0890	2.1834
C6	1.4007	2.4455	2.8180	2.4340	1.4071		2.4528	3.5685	3.4135	3.9073	3.4214	2.1684	1.0892
N7	1.4920	2.5428	3.8119	4.2834	3.7582	2.4528		1.2937	2.7436	4.7012	5.3728	4.6207	2.6118
O8	2.3086	2.7309	4.1314	4.9524	4.7322	3.5685	1.2937		2.3936	4.7992	6.0200	5.6946	3.8840
H9	2.1456	1.0869	2.1863	3.4376	3.9086	3.4135	2.7436	2.3936		2.5298	4.3420	4.9976	4.2917
H10	3.4114	2.1634	1.0893	2.1725	3.4313	3.9073	4.7012	4.7992	2.5298		2.4985	4.3312	4.9961
H11	3.8827	3.4215	2.1703	1.0896	2.1671	3.4214	5.3728	6.0200	4.3420	2.4985		2.4981	4.3363
H12	3.4134	3.9115	3.4330	2.1700	1.0890	2.1684	4.6207	5.6946	4.9976	4.3312	2.4981		2.5219
H13	2.1519	3.4216	3.9068	3.4317	2.1834	1.0892	2.6118	3.8840	4.2917	4.9961	4.3363	2.5219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.252	C1	C2	H9	118.334
C1	C6	C5	119.433	C1	C6	H13	119.075
C1	N7	O8	111.741	C2	C1	C6	121.325
C2	C1	N7	122.734	C2	C3	C4	119.945
C2	C3	H10	120.036	C3	C2	H9	122.414
C3	C4	C5	120.325	C3	C4	H11	119.794
C4	C3	H10	120.019	C4	C5	C6	119.721
C4	C5	H12	120.198	C5	C4	H11	119.881
C5	C6	H13	121.493	C6	C1	N7	115.941
C6	C5	H12	120.081

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)