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	hartrees
Energy at 0K	-360.845535
Energy at 298.15K
HF Energy	-359.460224
Nuclear repulsion energy	324.885553

Atom	x (Å)	y (Å)
C1	0.000	0.591
C2	-1.053	-0.324
C3	-0.754	-1.678
C4	0.577	-2.108
C5	1.616	-1.182
C6	1.327	0.181
N7	-0.198	2.029
O8	-1.353	2.381
H9	-2.072	0.035
H10	-1.554	-2.407
H11	0.799	-3.168
H12	2.644	-1.519
H13	2.108	0.930

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3950	2.3916	2.7607	2.3994	1.3889	1.4515	2.2430	2.1456	3.3773	3.8430	3.3831	2.1346
C2	1.3950		1.3870	2.4166	2.8031	2.4324	2.5039	2.7213	1.0811	2.1426	3.3933	3.8851	3.4000
C3	2.3916	1.3870		1.3986	2.4208	2.7900	3.7492	4.1030	2.1622	1.0824	2.1514	3.4014	3.8719
C4	2.7607	2.4166	1.3986		1.3913	2.4085	4.2096	4.8862	3.4080	2.1520	1.0823	2.1491	3.4021
C5	2.3994	2.8031	2.4208	1.3913		1.3934	3.6885	4.6376	3.8838	3.3980	2.1466	1.0820	2.1691
C6	1.3889	2.4324	2.7900	2.4085	1.3934		2.3963	3.4669	3.4022	3.8723	3.3896	2.1504	1.0824
N7	1.4515	2.5039	3.7492	4.2096	3.6885	2.3963		1.2071	2.7369	4.6392	5.2918	4.5462	2.5540
O8	2.2430	2.7213	4.1030	4.8862	4.6376	3.4669	1.2071		2.4534	4.7921	5.9509	5.5840	3.7519
H9	2.1456	1.0811	2.1622	3.4080	3.8838	3.4022	2.7369	2.4534		2.4968	4.3014	4.9658	4.2746
H10	3.3773	2.1426	1.0824	2.1520	3.3980	3.8723	4.6392	4.7921	2.4968		2.4727	4.2908	4.9542
H11	3.8430	3.3933	2.1514	1.0823	2.1466	3.3896	5.2918	5.9509	4.3014	2.4727		2.4742	4.3017
H12	3.3831	3.8851	3.4014	2.1491	1.0820	2.1504	4.5462	5.5840	4.9658	4.2908	2.4742		2.5073
H13	2.1346	3.4000	3.8719	3.4021	2.1691	1.0824	2.5540	3.7519	4.2746	4.9542	4.3017	2.5073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.562	C1	C2	H9	119.581
C1	C6	C5	119.172	C1	C6	H13	118.968
C1	N7	O8	114.751	C2	C1	C6	121.786
C2	C1	N7	123.180	C2	C3	C4	120.349
C2	C3	H10	119.878	C3	C2	H9	121.857
C3	C4	C5	120.383	C3	C4	H11	119.724
C4	C3	H10	119.773	C4	C5	C6	119.748
C4	C5	H12	120.156	C5	C4	H11	119.893
C5	C6	H13	121.861	C6	C1	N7	115.034
C6	C5	H12	120.097

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)