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	hartrees
Energy at 0K	-358.085665
Energy at 298.15K
HF Energy	-357.304889
Nuclear repulsion energy	319.272316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3080	3.39
2	A'	3224	3067	7.72
3	A'	3213	3057	8.09
4	A'	3204	3048	4.18
5	A'	3194	3039	0.17
6	A'	1601	1523	2.48
7	A'	1592	1515	5.83
8	A'	1522	1448	4.12
9	A'	1503	1430	9.76
10	A'	1374	1308	2.91
11	A'	1339	1274	3.68
12	A'	1238	1178	0.62
13	A'	1235	1175	0.25
14	A'	1195	1137	17.59
15	A'	1128	1073	46.32
16	A'	1103	1050	4.69
17	A'	1044	994	9.76
18	A'	1015	966	0.69
19	A'	782	744	23.40
20	A'	664	631	8.09
21	A'	649	618	0.12
22	A'	441	419	0.80
23	A'	263	250	1.72
24	A"	963	916	1.39
25	A"	939	893	0.10
26	A"	922	877	6.90
27	A"	863	821	0.00
28	A"	761	724	95.52
29	A"	678	645	6.90
30	A"	479	455	3.54
31	A"	425	404	0.02
32	A"	243	231	0.26
33	A"	118	112	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	-1.026	-0.355
C3	-0.692	-1.716
C4	0.662	-2.112
C5	1.682	-1.143
C6	1.349	0.222
N7	-0.247	2.068
O8	-1.543	2.329
H9	-2.054	-0.011
H10	-1.477	-2.467
H11	0.917	-3.169
H12	2.724	-1.449
H13	2.114	0.994

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4038	2.4204	2.7951	2.4242	1.4018	1.4856	2.3149	2.1439	3.4073	3.8816	3.4103	2.1499
C2	1.4038		1.4013	2.4363	2.8196	2.4440	2.5453	2.7336	1.0845	2.1598	3.4190	3.9059	3.4174
C3	2.4204	1.4013		1.4106	2.4418	2.8149	3.8103	4.1337	2.1825	1.0865	2.1676	3.4265	3.9010
C4	2.7951	2.4363	1.4106		1.4070	2.4337	4.2781	4.9585	3.4340	2.1681	1.0866	2.1664	3.4289
C5	2.4242	2.8196	2.4418	1.4070		1.4052	3.7458	4.7383	3.9035	3.4251	2.1651	1.0863	2.1801
C6	1.4018	2.4440	2.8149	2.4337	1.4052		2.4402	3.5779	3.4111	3.9014	3.4182	2.1639	1.0865
N7	1.4856	2.5453	3.8103	4.2781	3.7458	2.4402		1.3217	2.7544	4.6992	5.3644	4.6038	2.5941
O8	2.3149	2.7336	4.1337	4.9585	4.7383	3.5779	1.3217		2.3951	4.7968	6.0228	5.6988	3.8931
H9	2.1439	1.0845	2.1825	3.4340	3.9035	3.4111	2.7544	2.3951		2.5233	4.3357	4.9897	4.2875
H10	3.4073	2.1598	1.0865	2.1681	3.4251	3.9014	4.6992	4.7968	2.5233		2.4947	4.3228	4.9876
H11	3.8816	3.4190	2.1676	1.0866	2.1651	3.4182	5.3644	6.0228	4.3357	2.4947		2.4946	4.3310
H12	3.4103	3.9059	3.4265	2.1664	1.0863	2.1639	4.6038	5.6988	4.9897	4.3228	2.4946		2.5174
H13	2.1499	3.4174	3.9010	3.4289	2.1801	1.0865	2.5941	3.8931	4.2875	4.9876	4.3310	2.5174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.278	C1	C2	H9	118.431
C1	C6	C5	119.457	C1	C6	H13	118.991
C1	N7	O8	110.966	C2	C1	C6	121.176
C2	C1	N7	123.479	C2	C3	C4	120.091
C2	C3	H10	119.957	C3	C2	H9	122.292
C3	C4	C5	120.137	C3	C4	H11	119.898
C4	C3	H10	119.952	C4	C5	C6	119.861
C4	C5	H12	120.107	C5	C4	H11	119.965
C5	C6	H13	121.552	C6	C1	N7	115.345
C6	C5	H12	120.033

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)