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	hartrees
Energy at 0K	-360.850659
Energy at 298.15K
HF Energy	-359.466026
Nuclear repulsion energy	324.868502

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.049	-0.326
C3	-0.751	-1.681
C4	0.581	-2.107
C5	1.619	-1.181
C6	1.326	0.181
N7	-0.202	2.033
O8	-1.360	2.377
H9	-2.067	0.033
H10	-1.549	-2.409
H11	0.804	-3.164
H12	2.646	-1.515
H13	2.105	0.930

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3941	2.3940	2.7611	2.4012	1.3881	1.4540	2.2439	2.1413	3.3781	3.8422	3.3833	2.1316
C2	1.3941		1.3868	2.4136	2.8012	2.4278	2.5060	2.7212	1.0796	2.1425	3.3895	3.8816	3.3943
C3	2.3940	1.3868		1.3982	2.4221	2.7888	3.7535	4.1033	2.1604	1.0808	2.1493	3.4012	3.8693
C4	2.7611	2.4136	1.3982		1.3912	2.4058	4.2126	4.8860	3.4040	2.1512	1.0811	2.1486	3.3979
C5	2.4012	2.8012	2.4221	1.3912		1.3929	3.6933	4.6406	3.8805	3.3979	2.1448	1.0804	2.1662
C6	1.3881	2.4278	2.7888	2.4058	1.3929		2.4004	3.4695	3.3958	3.8696	3.3859	2.1498	1.0809
N7	1.4540	2.5060	3.7535	4.2126	3.6933	2.4004		1.2085	2.7345	4.6417	5.2935	4.5497	2.5563
O8	2.2439	2.7212	4.1033	4.8860	4.6406	3.4695	1.2085		2.4487	4.7903	5.9493	5.5861	3.7548
H9	2.1413	1.0796	2.1604	3.4040	3.8805	3.3958	2.7345	2.4487		2.4964	4.2970	4.9609	4.2670
H10	3.3781	2.1425	1.0808	2.1512	3.3979	3.8696	4.6417	4.7903	2.4964		2.4711	4.2895	4.9500
H11	3.8422	3.3895	2.1493	1.0811	2.1448	3.3859	5.2935	5.9493	4.2970	2.4711		2.4727	4.2965
H12	3.3833	3.8816	3.4012	2.1486	1.0804	2.1498	4.5497	5.5861	4.9609	4.2895	2.4727		2.5050
H13	2.1316	3.3943	3.8693	3.3979	2.1662	1.0809	2.5563	3.7548	4.2670	4.9500	4.2965	2.5050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.827	C1	C2	H9	119.365
C1	C6	C5	119.409	C1	C6	H13	118.854
C1	N7	O8	114.550	C2	C1	C6	121.526
C2	C1	N7	123.243	C2	C3	C4	120.139
C2	C3	H10	120.003	C3	C2	H9	121.808
C3	C4	C5	120.529	C3	C4	H11	119.655
C4	C3	H10	119.858	C4	C5	C6	119.570
C4	C5	H12	120.229	C5	C4	H11	119.816
C5	C6	H13	121.736	C6	C1	N7	115.231
C6	C5	H12	120.201

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)