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	hartrees
Energy at 0K	-360.838221
Energy at 298.15K
HF Energy	-359.461550
Nuclear repulsion energy	325.514993

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.055	-0.319
C3	-0.760	-1.673
C4	0.569	-2.108
C5	1.609	-1.186
C6	1.325	0.178
N7	-0.191	2.026
O8	-1.336	2.378
H9	-2.072	0.041
H10	-1.561	-2.398
H11	0.787	-3.166
H12	2.634	-1.525
H13	2.107	0.923

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3956	2.3911	2.7614	2.3990	1.3890	1.4449	2.2288	2.1448	3.3746	3.8415	3.3805	2.1326
C2	1.3956		1.3859	2.4163	2.8017	2.4320	2.4997	2.7119	1.0789	2.1394	3.3910	3.8816	3.3977
C3	2.3911	1.3859		1.3981	2.4185	2.7883	3.7429	4.0921	2.1591	1.0803	2.1496	3.3975	3.8679
C4	2.7614	2.4163	1.3981		1.3904	2.4081	4.2036	4.8739	3.4052	2.1495	1.0802	2.1464	3.3994
C5	2.3990	2.8017	2.4185	1.3904		1.3926	3.6815	4.6229	3.8803	3.3939	2.1446	1.0800	2.1668
C6	1.3890	2.4320	2.7883	2.4081	1.3926		2.3904	3.4528	3.4004	3.8686	3.3872	2.1476	1.0801
N7	1.4449	2.4997	3.7429	4.2036	3.6815	2.3904		1.1979	2.7351	4.6315	5.2836	4.5375	2.5487
O8	2.2288	2.7119	4.0921	4.8739	4.6229	3.4528	1.1979		2.4504	4.7815	5.9367	5.5671	3.7375
H9	2.1448	1.0789	2.1591	3.4052	3.8803	3.4004	2.7351	2.4504		2.4921	4.2966	4.9603	4.2715
H10	3.3746	2.1394	1.0803	2.1495	3.3939	3.8686	4.6315	4.7815	2.4921		2.4702	4.2853	4.9482
H11	3.8415	3.3910	2.1496	1.0802	2.1446	3.3872	5.2836	5.9367	4.2966	2.4702		2.4716	4.2973
H12	3.3805	3.8816	3.3975	2.1464	1.0800	2.1476	4.5375	5.5671	4.9603	4.2853	2.4716		2.5040
H13	2.1326	3.3977	3.8679	3.3994	2.1668	1.0801	2.5487	3.7375	4.2715	4.9482	4.2973	2.5040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.556	C1	C2	H9	119.624
C1	C6	C5	119.181	C1	C6	H13	118.940
C1	N7	O8	114.672	C2	C1	C6	121.707
C2	C1	N7	123.283	C2	C3	C4	120.439
C2	C3	H10	119.825	C3	C2	H9	121.820
C3	C4	C5	120.295	C3	C4	H11	119.763
C4	C3	H10	119.736	C4	C5	C6	119.822
C4	C5	H12	120.125	C5	C4	H11	119.942
C5	C6	H13	121.879	C6	C1	N7	115.010
C6	C5	H12	120.053

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP3/6-311+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: MP3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)