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	hartrees
Energy at 0K	-360.533115
Energy at 298.15K
HF Energy	-359.469332
Nuclear repulsion energy	328.168998

Atom	x (Å)	y (Å)
C1	0.000	0.590
C2	-1.044	-0.318
C3	-0.755	-1.662
C4	0.563	-2.091
C5	1.597	-1.178
C6	1.313	0.173
N7	-0.193	2.011
O8	-1.322	2.367
H9	-2.053	0.038
H10	-1.550	-2.381
H11	0.779	-3.141
H12	2.614	-1.515
H13	2.090	0.911

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3837	2.3753	2.7393	2.3826	1.3771	1.4339	2.2148	2.1258	3.3508	3.8113	3.3560	2.1143
C2	1.3837		1.3745	2.3927	2.7775	2.4072	2.4796	2.6999	1.0701	2.1237	3.3602	3.8487	3.3662
C3	2.3753	1.3745		1.3865	2.4015	2.7648	3.7157	4.0690	2.1390	1.0715	2.1311	3.3725	3.8360
C4	2.7393	2.3927	1.3865		1.3789	2.3848	4.1707	4.8402	3.3731	2.1332	1.0720	2.1301	3.3675
C5	2.3826	2.7775	2.4015	1.3789		1.3811	3.6571	4.5922	3.8474	3.3690	2.1261	1.0712	2.1465
C6	1.3771	2.4072	2.7648	2.3848	1.3811		2.3755	3.4281	3.3682	3.8363	3.3566	2.1315	1.0716
N7	1.4339	2.4796	3.7157	4.1707	3.6571	2.3755		1.1834	2.7112	4.5964	5.2425	4.5065	2.5339
O8	2.2148	2.6999	4.0690	4.8402	4.5922	3.4281	1.1834		2.4413	4.7535	5.8951	5.5280	3.7091
H9	2.1258	1.0701	2.1390	3.3731	3.8474	3.3682	2.7112	2.4413		2.4707	4.2577	4.9186	4.2336
H10	3.3508	2.1237	1.0715	2.1332	3.3690	3.8363	4.5964	4.7535	2.4707		2.4503	4.2532	4.9075
H11	3.8113	3.3602	2.1311	1.0720	2.1261	3.3566	5.2425	5.8951	4.2577	2.4503		2.4515	4.2583
H12	3.3560	3.8487	3.3725	2.1301	1.0712	2.1315	4.5065	5.5280	4.9186	4.2532	2.4515		2.4816
H13	2.1143	3.3662	3.8360	3.3675	2.1465	1.0716	2.5339	3.7091	4.2336	4.9075	4.2583	2.4816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.899	C1	C2	H9	119.518
C1	C6	C5	119.502	C1	C6	H13	118.884
C1	N7	O8	115.271	C2	C1	C6	121.363
C2	C1	N7	123.286	C2	C3	C4	120.134
C2	C3	H10	119.992	C3	C2	H9	121.583
C3	C4	C5	120.553	C3	C4	H11	119.637
C4	C3	H10	119.875	C4	C5	C6	119.549
C4	C5	H12	120.255	C5	C4	H11	119.810
C5	C6	H13	121.614	C6	C1	N7	115.350
C6	C5	H12	120.196

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)