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	hartrees
Energy at 0K	-360.559389
Energy at 298.15K
HF Energy	-359.338822
Nuclear repulsion energy	322.721016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3218	3218
2	A'	3207	3207
3	A'	3196	3196
4	A'	3190	3190
5	A'	3179	3179
6	A'	1664	1664
7	A'	1657	1657
8	A'	1557	1557
9	A'	1518	1518
10	A'	1495	1495
11	A'	1363	1363
12	A'	1346	1346
13	A'	1214	1214
14	A'	1201	1201
15	A'	1152	1152
16	A'	1108	1108
17	A'	1045	1045
18	A'	1015	1015
19	A'	830	830
20	A'	675	675
21	A'	622	622
22	A'	445	445
23	A'	262	262
24	A"	922	922
25	A"	908	908
26	A"	896	896
27	A"	844	844
28	A"	741	741
29	A"	557	557
30	A"	450	450
31	A"	402	402
32	A"	240	240
33	A"	107	107

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.054	-0.328
C3	-0.749	-1.689
C4	0.590	-2.115
C5	1.633	-1.181
C6	1.336	0.187
N7	-0.201	2.039
O8	-1.388	2.379
H9	-2.080	0.034
H10	-1.553	-2.426
H11	0.818	-3.181
H12	2.670	-1.516
H13	2.120	0.946

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4031	2.4069	2.7766	2.4145	1.3982	1.4542	2.2584	2.1557	3.3996	3.8671	3.4053	2.1482
C2	1.4031		1.3943	2.4278	2.8184	2.4451	2.5158	2.7283	1.0888	2.1563	3.4121	3.9082	3.4197
C3	2.4069	1.3943		1.4057	2.4358	2.8056	3.7676	4.1182	2.1770	1.0902	2.1641	3.4237	3.8955
C4	2.7766	2.4278	1.4057		1.3999	2.4201	4.2280	4.9105	3.4277	2.1655	1.0905	2.1642	3.4216
C5	2.4145	2.8184	2.4358	1.3999		1.3996	3.7046	4.6691	3.9067	3.4203	2.1605	1.0899	2.1814
C6	1.3982	2.4451	2.8056	2.4201	1.3996		2.4062	3.4972	3.4204	3.8958	3.4084	2.1628	1.0904
N7	1.4542	2.5158	3.7676	4.2280	3.7046	2.4062		1.2357	2.7482	4.6647	5.3183	4.5685	2.5650
O8	2.2584	2.7283	4.1182	4.9105	4.6691	3.4972	1.2357		2.4456	4.8082	5.9824	5.6250	3.7899
H9	2.1557	1.0888	2.1770	3.4277	3.9067	3.4204	2.7482	2.4456		2.5157	4.3286	4.9966	4.2982
H10	3.3996	2.1563	1.0902	2.1655	3.4203	3.8958	4.6647	4.8082	2.5157		2.4880	4.3196	4.9857
H11	3.8671	3.4121	2.1641	1.0905	2.1605	3.4084	5.3183	5.9824	4.3286	2.4880		2.4910	4.3277
H12	3.4053	3.9082	3.4237	2.1642	1.0899	2.1628	4.5685	5.6250	4.9966	4.3196	2.4910		2.5221
H13	2.1482	3.4197	3.8955	3.4216	2.1814	1.0904	2.5650	3.7899	4.2982	4.9857	4.3277	2.5221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.724	C1	C2	H9	119.253
C1	C6	C5	119.311	C1	C6	H13	118.835
C1	N7	O8	113.947	C2	C1	C6	121.583
C2	C1	N7	123.394	C2	C3	C4	120.239
C2	C3	H10	119.931	C3	C2	H9	122.023
C3	C4	C5	120.496	C3	C4	H11	119.678
C4	C3	H10	119.830	C4	C5	C6	119.646
C4	C5	H12	120.229	C5	C4	H11	119.826
C5	C6	H13	121.854	C6	C1	N7	115.023
C6	C5	H12	120.124

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: QCISD(T)=FULL/6-31G*

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(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)