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	hartrees
Energy at 0K	-360.830823
Energy at 298.15K
HF Energy	-359.461232
Nuclear repulsion energy	325.384122

Atom	x (Å)	y (Å)
C1	0.000	0.592
C2	-1.054	-0.320
C3	-0.758	-1.674
C4	0.570	-2.109
C5	1.609	-1.185
C6	1.324	0.177
N7	-0.192	2.028
O8	-1.339	2.381
H9	-2.073	0.038
H10	-1.560	-2.400
H11	0.789	-3.168
H12	2.636	-1.524
H13	2.107	0.924

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3938	2.3895	2.7599	2.3972	1.3879	1.4491	2.2347	2.1453	3.3743	3.8417	3.3802	2.1334
C2	1.3938		1.3859	2.4153	2.7995	2.4297	2.5019	2.7166	1.0804	2.1405	3.3917	3.8811	3.3971
C3	2.3895	1.3859		1.3968	2.4165	2.7863	3.7456	4.0969	2.1594	1.0819	2.1500	3.3970	3.8676
C4	2.7599	2.4153	1.3968		1.3899	2.4071	4.2063	4.8786	3.4049	2.1498	1.0818	2.1472	3.3997
C5	2.3972	2.7995	2.4165	1.3899		1.3919	3.6835	4.6269	3.8796	3.3937	2.1456	1.0816	2.1670
C6	1.3879	2.4297	2.7863	2.4071	1.3919		2.3926	3.4570	3.4000	3.8682	3.3878	2.1481	1.0817
N7	1.4491	2.5019	3.7456	4.2063	3.6835	2.3926		1.2003	2.7382	4.6350	5.2879	4.5402	2.5506
O8	2.2347	2.7166	4.0969	4.8786	4.6269	3.4570	1.2003		2.4549	4.7865	5.9431	5.5723	3.7418
H9	2.1453	1.0804	2.1594	3.4049	3.8796	3.4000	2.7382	2.4549		2.4920	4.2976	4.9612	4.2728
H10	3.3743	2.1405	1.0819	2.1498	3.3937	3.8682	4.6350	4.7865	2.4920		2.4711	4.2865	4.9495
H11	3.8417	3.3917	2.1500	1.0818	2.1456	3.3878	5.2879	5.9431	4.2976	2.4711		2.4728	4.2988
H12	3.3802	3.8811	3.3970	2.1472	1.0816	2.1481	4.5402	5.5723	4.9612	4.2865	2.4728		2.5041
H13	2.1334	3.3971	3.8676	3.3997	2.1670	1.0817	2.5506	3.7418	4.2728	4.9495	4.2988	2.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.553	C1	C2	H9	119.710
C1	C6	C5	119.172	C1	C6	H13	118.987
C1	N7	O8	114.697	C2	C1	C6	121.730
C2	C1	N7	123.289	C2	C3	C4	120.444
C2	C3	H10	119.803	C3	C2	H9	121.737
C3	C4	C5	120.263	C3	C4	H11	119.785
C4	C3	H10	119.753	C4	C5	C6	119.838
C4	C5	H12	120.123	C5	C4	H11	119.952
C5	C6	H13	121.841	C6	C1	N7	114.980
C6	C5	H12	120.039

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)