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	hartrees
Energy at 0K	-360.836193
Energy at 298.15K
HF Energy	-359.467070
Nuclear repulsion energy	325.384871

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.050	-0.322
C3	-0.756	-1.676
C4	0.572	-2.107
C5	1.611	-1.184
C6	1.323	0.177
N7	-0.194	2.031
O8	-1.345	2.379
H9	-2.068	0.037
H10	-1.556	-2.402
H11	0.792	-3.165
H12	2.637	-1.521
H13	2.105	0.923

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3929	2.3919	2.7603	2.3992	1.3871	1.4510	2.2353	2.1412	3.3751	3.8409	3.3805	2.1303
C2	1.3929		1.3857	2.4121	2.7976	2.4250	2.5039	2.7168	1.0790	2.1404	3.3877	3.8776	3.3913
C3	2.3919	1.3857		1.3963	2.4178	2.7850	3.7496	4.0975	2.1574	1.0804	2.1478	3.3968	3.8648
C4	2.7603	2.4121	1.3963		1.3897	2.4042	4.2086	4.8783	3.4007	2.1490	1.0806	2.1466	3.3954
C5	2.3992	2.7976	2.4178	1.3897		1.3914	3.6877	4.6296	3.8763	3.3937	2.1436	1.0800	2.1641
C6	1.3871	2.4250	2.7850	2.4042	1.3914		2.3960	3.4591	3.3937	3.8653	3.3840	2.1475	1.0803
N7	1.4510	2.5039	3.7496	4.2086	3.6877	2.3960		1.2017	2.7364	4.6373	5.2891	4.5431	2.5521
O8	2.2353	2.7168	4.0975	4.8783	4.6296	3.4591	1.2017		2.4513	4.7851	5.9415	5.5739	3.7439
H9	2.1412	1.0790	2.1574	3.4007	3.8763	3.3937	2.7364	2.4513		2.4912	4.2929	4.9564	4.2653
H10	3.3751	2.1404	1.0804	2.1490	3.3937	3.8653	4.6373	4.7851	2.4912		2.4695	4.2852	4.9452
H11	3.8409	3.3877	2.1478	1.0806	2.1436	3.3840	5.2891	5.9415	4.2929	2.4695		2.4713	4.2935
H12	3.3805	3.8776	3.3968	2.1466	1.0800	2.1475	4.5431	5.5739	4.9564	4.2852	2.4713		2.5017
H13	2.1303	3.3913	3.8648	3.3954	2.1641	1.0803	2.5521	3.7439	4.2653	4.9452	4.2935	2.5017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.820	C1	C2	H9	119.513
C1	C6	C5	119.421	C1	C6	H13	118.868
C1	N7	O8	114.511	C2	C1	C6	121.460
C2	C1	N7	123.382	C2	C3	C4	120.232
C2	C3	H10	119.927	C3	C2	H9	121.667
C3	C4	C5	120.415	C3	C4	H11	119.712
C4	C3	H10	119.841	C4	C5	C6	119.651
C4	C5	H12	120.203	C5	C4	H11	119.872
C5	C6	H13	121.711	C6	C1	N7	115.158
C6	C5	H12	120.146

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)