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	hartrees
Energy at 0K	-360.581802
Energy at 298.15K
HF Energy	-359.368125
Nuclear repulsion energy	320.991519

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	-1.061	-0.326
C3	-0.762	-1.699
C4	0.586	-2.133
C5	1.638	-1.195
C6	1.342	0.184
N7	-0.200	2.058
O8	-1.377	2.396
H9	-2.093	0.044
H10	-1.574	-2.437
H11	0.811	-3.207
H12	2.681	-1.535
H13	2.132	0.946

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4118	2.4264	2.7994	2.4336	1.4069	1.4663	2.2592	2.1670	3.4251	3.8970	3.4306	2.1588
C2	1.4118		1.4050	2.4446	2.8361	2.4573	2.5345	2.7401	1.0959	2.1725	3.4359	3.9331	3.4371
C3	2.4264	1.4050		1.4156	2.4526	2.8235	3.7981	4.1405	2.1927	1.0975	2.1791	3.4470	3.9201
C4	2.7994	2.4446	1.4156		1.4100	2.4369	4.2631	4.9354	3.4512	2.1806	1.0976	2.1792	3.4450
C5	2.4336	2.8361	2.4526	1.4100		1.4099	3.7358	4.6888	3.9315	3.4440	2.1755	1.0971	2.1967
C6	1.4069	2.4573	2.8235	2.4369	1.4099		2.4268	3.5055	3.4383	3.9209	3.4320	2.1788	1.0971
N7	1.4663	2.5345	3.7981	4.2631	3.7358	2.4268		1.2248	2.7639	4.7001	5.3605	4.6053	2.5830
O8	2.2592	2.7401	4.1405	4.9354	4.6888	3.5055	1.2248		2.4586	4.8370	6.0148	5.6500	3.7966
H9	2.1670	1.0959	2.1927	3.4512	3.9315	3.4383	2.7639	2.4586		2.5347	4.3589	5.0286	4.3199
H10	3.4251	2.1725	1.0975	2.1806	3.4440	3.9209	4.7001	4.8370	2.5347		2.5059	4.3495	5.0175
H11	3.8970	3.4359	2.1791	1.0976	2.1755	3.4320	5.3605	6.0148	4.3589	2.5059		2.5083	4.3576
H12	3.4306	3.9331	3.4470	2.1792	1.0971	2.1788	4.6053	5.6500	5.0286	4.3495	2.5083		2.5412
H13	2.1588	3.4371	3.9201	3.4450	2.1967	1.0971	2.5830	3.7966	4.3199	5.0175	4.3576	2.5412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.943	C1	C2	H9	119.029
C1	C6	C5	119.531	C1	C6	H13	118.588
C1	N7	O8	113.867	C2	C1	C6	121.332
C2	C1	N7	123.416	C2	C3	C4	120.157
C2	C3	H10	119.984	C3	C2	H9	122.028
C3	C4	C5	120.454	C3	C4	H11	119.709
C4	C3	H10	119.860	C4	C5	C6	119.582
C4	C5	H12	120.223	C5	C4	H11	119.837
C5	C6	H13	121.881	C6	C1	N7	115.252
C6	C5	H12	120.195

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCSD(T)/cc-pVDZ

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)/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)