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	hartrees
Energy at 0K	-360.564109
Energy at 298.15K
HF Energy	-359.348055
Nuclear repulsion energy	322.689520

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.054	-0.329
C3	-0.749	-1.690
C4	0.591	-2.115
C5	1.634	-1.180
C6	1.338	0.188
N7	-0.202	2.040
O8	-1.390	2.379
H9	-2.075	0.033
H10	-1.547	-2.424
H11	0.818	-3.176
H12	2.665	-1.515
H13	2.116	0.943

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4042	2.4085	2.7775	2.4158	1.3993	1.4557	2.2590	2.1508	3.3956	3.8617	3.4013	2.1438
C2	1.4042		1.3954	2.4291	2.8206	2.4474	2.5178	2.7284	1.0826	2.1525	3.4074	3.9042	3.4159
C3	2.4085	1.3954		1.4064	2.4378	2.8080	3.7706	4.1195	2.1740	1.0840	2.1593	3.4193	3.8915
C4	2.7775	2.4291	1.4064		1.4008	2.4214	4.2305	4.9117	3.4239	2.1609	1.0842	2.1594	3.4172
C5	2.4158	2.8206	2.4378	1.4008		1.4003	3.7072	4.6710	3.9028	3.4163	2.1557	1.0837	2.1771
C6	1.3993	2.4474	2.8080	2.4214	1.4003		2.4083	3.4990	3.4163	3.8920	3.4035	2.1589	1.0841
N7	1.4557	2.5178	3.7706	4.2305	3.7072	2.4083		1.2361	2.7459	4.6626	5.3145	4.5667	2.5642
O8	2.2590	2.7284	4.1195	4.9117	4.6710	3.4990	1.2361		2.4441	4.8054	5.9774	5.6221	3.7891
H9	2.1508	1.0826	2.1740	3.4239	3.9028	3.4163	2.7459	2.4441		2.5127	4.3200	4.9864	4.2886
H10	3.3956	2.1525	1.0840	2.1609	3.4163	3.8920	4.6626	4.8054	2.5127		2.4820	4.3098	4.9755
H11	3.8617	3.4074	2.1593	1.0842	2.1557	3.4035	5.3145	5.9774	4.3200	2.4820		2.4843	4.3180
H12	3.4013	3.9042	3.4193	2.1594	1.0837	2.1589	4.5667	5.6221	4.9864	4.3098	2.4843		2.5180
H13	2.1438	3.4159	3.8915	3.4172	2.1771	1.0841	2.5642	3.7891	4.2886	4.9755	4.3180	2.5180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.699	C1	C2	H9	119.173
C1	C6	C5	119.290	C1	C6	H13	118.816
C1	N7	O8	113.864	C2	C1	C6	121.615
C2	C1	N7	123.366	C2	C3	C4	120.215
C2	C3	H10	119.962	C3	C2	H9	122.128
C3	C4	C5	120.546	C3	C4	H11	119.660
C4	C3	H10	119.823	C4	C5	C6	119.636
C4	C5	H12	120.177	C5	C4	H11	119.794
C5	C6	H13	121.894	C6	C1	N7	115.020
C6	C5	H12	120.187

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCSD(T)/6-31G**

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(T)/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)