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	hartrees
Energy at 0K	-360.708053
Energy at 298.15K
HF Energy	-359.376483
Nuclear repulsion energy	324.578908

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.049	-0.327
C3	-0.748	-1.682
C4	0.587	-2.105
C5	1.624	-1.176
C6	1.328	0.186
N7	-0.207	2.033
O8	-1.371	2.369
H9	-2.068	0.036
H10	-1.546	-2.415
H11	0.812	-3.165
H12	2.655	-1.510
H13	2.107	0.940

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3955	2.3957	2.7621	2.4027	1.3896	1.4542	2.2430	2.1424	3.3826	3.8461	3.3876	2.1349
C2	1.3955		1.3882	2.4157	2.8047	2.4317	2.5059	2.7151	1.0824	2.1461	3.3941	3.8880	3.4001
C3	2.3957	1.3882		1.3996	2.4254	2.7928	3.7546	4.0988	2.1669	1.0836	2.1526	3.4070	3.8759
C4	2.7621	2.4157	1.3996		1.3929	2.4084	4.2139	4.8837	3.4105	2.1550	1.0840	2.1525	3.4037
C5	2.4027	2.8047	2.4254	1.3929		1.3942	3.6953	4.6415	3.8867	3.4038	2.1484	1.0833	2.1707
C6	1.3896	2.4317	2.7928	2.4084	1.3942		2.4019	3.4719	3.4001	3.8764	3.3909	2.1533	1.0837
N7	1.4542	2.5059	3.7546	4.2139	3.6953	2.4019		1.2120	2.7305	4.6452	5.2977	4.5547	2.5588
O8	2.2430	2.7151	4.0988	4.8837	4.6415	3.4719	1.2120		2.4351	4.7867	5.9496	5.5909	3.7601
H9	2.1424	1.0824	2.1669	3.4105	3.8867	3.4001	2.7305	2.4351		2.5053	4.3065	4.9699	4.2719
H10	3.3826	2.1461	1.0836	2.1550	3.4038	3.8764	4.6452	4.7867	2.5053		2.4752	4.2975	4.9596
H11	3.8461	3.3941	2.1526	1.0840	2.1484	3.3909	5.2977	5.9496	4.3065	2.4752		2.4770	4.3047
H12	3.3876	3.8880	3.4070	2.1525	1.0833	2.1533	4.5547	5.5909	4.9699	4.2975	2.4770		2.5107
H13	2.1349	3.4001	3.8759	3.4037	2.1707	1.0837	2.5588	3.7601	4.2719	4.9596	4.3047	2.5107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.769	C1	C2	H9	119.133
C1	C6	C5	119.331	C1	C6	H13	118.834
C1	N7	O8	114.252	C2	C1	C6	121.638
C2	C1	N7	123.114	C2	C3	C4	120.117
C2	C3	H10	120.006	C3	C2	H9	122.097
C3	C4	C5	120.580	C3	C4	H11	119.626
C4	C3	H10	119.877	C4	C5	C6	119.564
C4	C5	H12	120.238	C5	C4	H11	119.794
C5	C6	H13	121.834	C6	C1	N7	115.248
C6	C5	H12	120.198

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)