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	hartrees
Energy at 0K	-360.847500
Energy at 298.15K
HF Energy	-359.466383
Nuclear repulsion energy	325.038009

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.049	-0.325
C3	-0.753	-1.679
C4	0.578	-2.107
C5	1.617	-1.182
C6	1.325	0.180
N7	-0.199	2.032
O8	-1.355	2.378
H9	-2.067	0.034
H10	-1.552	-2.407
H11	0.800	-3.165
H12	2.643	-1.517
H13	2.105	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3939	2.3936	2.7609	2.4008	1.3878	1.4526	2.2407	2.1414	3.3773	3.8419	3.3826	2.1310
C2	1.3939		1.3865	2.4132	2.8003	2.4270	2.5051	2.7195	1.0794	2.1419	3.3889	3.8806	3.3934
C3	2.3936	1.3865		1.3977	2.4210	2.7877	3.7520	4.1012	2.1594	1.0806	2.1489	3.4002	3.8680
C4	2.7609	2.4132	1.3977		1.3908	2.4053	4.2109	4.8832	3.4029	2.1506	1.0810	2.1481	3.3971
C5	2.4008	2.8003	2.4210	1.3908		1.3925	3.6913	4.6369	3.8793	3.3968	2.1444	1.0803	2.1656
C6	1.3878	2.4270	2.7877	2.4053	1.3925		2.3985	3.4658	3.3951	3.8683	3.3853	2.1492	1.0807
N7	1.4526	2.5051	3.7520	4.2109	3.6913	2.3985		1.2064	2.7350	4.6401	5.2917	4.5473	2.5545
O8	2.2407	2.7195	4.1012	4.8832	4.6369	3.4658	1.2064		2.4493	4.7884	5.9464	5.5820	3.7509
H9	2.1414	1.0794	2.1594	3.4029	3.8793	3.3951	2.7350	2.4493		2.4948	4.2957	4.9596	4.2664
H10	3.3773	2.1419	1.0806	2.1506	3.3968	3.8683	4.6401	4.7884	2.4948		2.4707	4.2885	4.9486
H11	3.8419	3.3889	2.1489	1.0810	2.1444	3.3853	5.2917	5.9464	4.2957	2.4707		2.4724	4.2956
H12	3.3826	3.8806	3.4002	2.1481	1.0803	2.1492	4.5473	5.5820	4.9596	4.2885	2.4724		2.5041
H13	2.1310	3.3934	3.8680	3.3971	2.1656	1.0807	2.5545	3.7509	4.2664	4.9486	4.2956	2.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.830	C1	C2	H9	119.409
C1	C6	C5	119.423	C1	C6	H13	118.850
C1	N7	O8	114.534	C2	C1	C6	121.499
C2	C1	N7	123.295	C2	C3	C4	120.160
C2	C3	H10	119.984	C3	C2	H9	121.761
C3	C4	C5	120.504	C3	C4	H11	119.666
C4	C3	H10	119.856	C4	C5	C6	119.584
C4	C5	H12	120.229	C5	C4	H11	119.830
C5	C6	H13	121.727	C6	C1	N7	115.206
C6	C5	H12	120.187

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)