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	hartrees
Energy at 0K	-360.526688
Energy at 298.15K
HF Energy	-359.463558
Nuclear repulsion energy	328.232048

Atom	x (Å)	y (Å)
C1	0.000	0.589
C2	-1.046	-0.317
C3	-0.756	-1.661
C4	0.562	-2.091
C5	1.595	-1.178
C6	1.313	0.174
N7	-0.192	2.008
O8	-1.318	2.368
H9	-2.056	0.039
H10	-1.552	-2.380
H11	0.778	-3.142
H12	2.613	-1.516
H13	2.091	0.912

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3841	2.3733	2.7385	2.3809	1.3773	1.4322	2.2138	2.1283	3.3499	3.8113	3.3554	2.1162
C2	1.3841		1.3744	2.3944	2.7784	2.4100	2.4775	2.6987	1.0711	2.1236	3.3625	3.8507	3.3698
C3	2.3733	1.3744		1.3866	2.4003	2.7653	3.7121	4.0674	2.1403	1.0726	2.1324	3.3723	3.8375
C4	2.7385	2.3944	1.3866		1.3787	2.3863	4.1682	4.8390	3.3757	2.1336	1.0728	2.1303	3.3701
C5	2.3809	2.7784	2.4003	1.3787		1.3813	3.6536	4.5893	3.8493	3.3688	2.1272	1.0723	2.1484
C6	1.3773	2.4100	2.7653	2.3863	1.3813		2.3729	3.4258	3.3721	3.8379	3.3589	2.1318	1.0726
N7	1.4322	2.4775	3.7121	4.1682	3.6536	2.3729		1.1821	2.7114	4.5940	5.2409	4.5041	2.5328
O8	2.2138	2.6987	4.0674	4.8390	4.5893	3.4258	1.1821		2.4424	4.7532	5.8949	5.5259	3.7072
H9	2.1283	1.0711	2.1403	3.3757	3.8493	3.3721	2.7114	2.4424		2.4712	4.2607	4.9216	4.2384
H10	3.3499	2.1236	1.0726	2.1336	3.3688	3.8379	4.5940	4.7532	2.4712		2.4512	4.2538	4.9101
H11	3.8113	3.3625	2.1324	1.0728	2.1272	3.3589	5.2409	5.8949	4.2607	2.4512		2.4524	4.2616
H12	3.3554	3.8507	3.3723	2.1303	1.0723	2.1318	4.5041	5.5259	4.9216	4.2538	2.4524		2.4832
H13	2.1162	3.3698	3.8375	3.3701	2.1484	1.0726	2.5328	3.7072	4.2384	4.9101	4.2616	2.4832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.711	C1	C2	H9	119.645
C1	C6	C5	119.329	C1	C6	H13	118.968
C1	N7	O8	115.399	C2	C1	C6	121.555
C2	C1	N7	123.204	C2	C3	C4	120.278
C2	C3	H10	119.907	C3	C2	H9	121.644
C3	C4	C5	120.454	C3	C4	H11	119.683
C4	C3	H10	119.815	C4	C5	C6	119.673
C4	C5	H12	120.203	C5	C4	H11	119.863
C5	C6	H13	121.703	C6	C1	N7	115.241
C6	C5	H12	120.124

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)