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	hartrees
Energy at 0K	-361.026918
Energy at 298.15K
HF Energy	-359.461351
Nuclear repulsion energy	325.783710

Atom	x (Å)	y (Å)
C1	0.000	0.591
C2	-1.051	-0.322
C3	-0.753	-1.673
C4	0.574	-2.104
C5	1.610	-1.180
C6	1.323	0.180
N7	-0.196	2.023
O8	-1.346	2.376
H9	-2.068	0.037
H10	-1.552	-2.400
H11	0.795	-3.161
H12	2.636	-1.517
H13	2.103	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3916	2.3854	2.7546	2.3932	1.3855	1.4457	2.2355	2.1413	3.3694	3.8352	3.3752	2.1298
C2	1.3916		1.3835	2.4111	2.7955	2.4262	2.4959	2.7138	1.0792	2.1376	3.3863	3.8759	3.3921
C3	2.3854	1.3835		1.3948	2.4134	2.7822	3.7376	4.0919	2.1575	1.0807	2.1470	3.3928	3.8623
C4	2.7546	2.4111	1.3948		1.3877	2.4029	4.1978	4.8733	3.4006	2.1470	1.0806	2.1443	3.3950
C5	2.3932	2.7955	2.4134	1.3877		1.3897	3.6771	4.6238	3.8745	3.3894	2.1424	1.0804	2.1647
C6	1.3855	2.4262	2.7822	2.4029	1.3897		2.3886	3.4562	3.3946	3.8629	3.3825	2.1453	1.0806
N7	1.4457	2.4959	3.7376	4.1978	3.6771	2.3886		1.2026	2.7297	4.6262	5.2781	4.5334	2.5464
O8	2.2355	2.7138	4.0919	4.8733	4.6238	3.4562	1.2026		2.4480	4.7801	5.9364	5.5686	3.7402
H9	2.1413	1.0792	2.1575	3.4006	3.8745	3.3946	2.7297	2.4480		2.4908	4.2926	4.9549	4.2654
H10	3.3694	2.1376	1.0807	2.1470	3.3894	3.8629	4.6262	4.7801	2.4908		2.4675	4.2810	4.9430
H11	3.8352	3.3863	2.1470	1.0806	2.1424	3.3825	5.2781	5.9364	4.2926	2.4675		2.4693	4.2932
H12	3.3752	3.8759	3.3928	2.1443	1.0804	2.1453	4.5334	5.5686	4.9549	4.2810	2.4693		2.5020
H13	2.1298	3.3921	3.8623	3.3950	2.1647	1.0806	2.5464	3.7402	4.2654	4.9430	4.2932	2.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.540	C1	C2	H9	119.603
C1	C6	C5	119.167	C1	C6	H13	118.931
C1	N7	O8	114.842	C2	C1	C6	121.765
C2	C1	N7	123.192	C2	C3	C4	120.420
C2	C3	H10	119.831	C3	C2	H9	121.858
C3	C4	C5	120.305	C3	C4	H11	119.762
C4	C3	H10	119.749	C4	C5	C6	119.804
C4	C5	H12	120.136	C5	C4	H11	119.933
C5	C6	H13	121.903	C6	C1	N7	115.043
C6	C5	H12	120.060

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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: CCSD=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)