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	hartrees
Energy at 0K	-360.722517
Energy at 298.15K
HF Energy	-359.450615
Nuclear repulsion energy	323.080338

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.057	-0.326
C3	-0.759	-1.687
C4	0.577	-2.119
C5	1.623	-1.191
C6	1.332	0.177
N7	-0.191	2.042
O8	-1.361	2.399
H9	-2.080	0.033
H10	-1.561	-2.418
H11	0.798	-3.181
H12	2.653	-1.530
H13	2.115	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4009	2.4030	2.7722	2.4116	1.3959	1.4619	2.2615	2.1539	3.3912	3.8573	3.3980	2.1416
C2	1.4009		1.3929	2.4253	2.8159	2.4419	2.5222	2.7423	1.0841	2.1511	3.4043	3.9005	3.4114
C3	2.4030	1.3929		1.4039	2.4328	2.8012	3.7724	4.1302	2.1689	1.0849	2.1576	3.4154	3.8859
C4	2.7722	2.4253	1.4039		1.3978	2.4163	4.2312	4.9157	3.4189	2.1588	1.0851	2.1576	3.4131
C5	2.4116	2.8159	2.4328	1.3978		1.3981	3.7072	4.6681	3.8997	3.4119	2.1541	1.0846	2.1758
C6	1.3959	2.4419	2.8012	2.4163	1.3981		2.4085	3.4919	3.4153	3.8861	3.3999	2.1581	1.0852
N7	1.4619	2.5222	3.7724	4.2312	3.7072	2.4085		1.2234	2.7578	4.6657	5.3161	4.5663	2.5609
O8	2.2615	2.7423	4.1302	4.9157	4.6681	3.4919	1.2234		2.4727	4.8208	5.9830	5.6170	3.7744
H9	2.1539	1.0841	2.1689	3.4189	3.8997	3.4153	2.7578	2.4727		2.5051	4.3141	4.9843	4.2895
H10	3.3912	2.1511	1.0849	2.1588	3.4119	3.8861	4.6657	4.8208	2.5051		2.4793	4.3063	4.9709
H11	3.8573	3.4043	2.1576	1.0851	2.1541	3.3999	5.3161	5.9830	4.3141	2.4793		2.4831	4.3153
H12	3.3980	3.9005	3.4154	2.1576	1.0846	2.1581	4.5663	5.6170	4.9843	4.3063	2.4831		2.5168
H13	2.1416	3.4114	3.8859	3.4131	2.1758	1.0852	2.5609	3.7744	4.2895	4.9709	4.3153	2.5168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.651	C1	C2	H9	119.619
C1	C6	C5	119.336	C1	C6	H13	118.807
C1	N7	O8	114.447	C2	C1	C6	121.637
C2	C1	N7	123.515	C2	C3	C4	120.262
C2	C3	H10	119.967	C3	C2	H9	121.730
C3	C4	C5	120.526	C3	C4	H11	119.643
C4	C3	H10	119.771	C4	C5	C6	119.587
C4	C5	H12	120.195	C5	C4	H11	119.830
C5	C6	H13	121.856	C6	C1	N7	114.848
C6	C5	H12	120.218

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: QCISD(T)/TZVP

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)/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)