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	hartrees
Energy at 0K	-360.694686
Energy at 298.15K
HF Energy	-359.377538
Nuclear repulsion energy	325.083772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3099	2.59
2	A'	3261	3089	5.29
3	A'	3251	3080	5.80
4	A'	3244	3072	4.97
5	A'	3232	3061	0.25
6	A'	1715	1624	43.55
7	A'	1685	1596	1.38
8	A'	1661	1573	52.50
9	A'	1537	1456	0.62
10	A'	1513	1433	13.26
11	A'	1353	1281	4.80
12	A'	1330	1260	10.11
13	A'	1223	1159	22.39
14	A'	1193	1130	0.96
15	A'	1175	1113	59.81
16	A'	1112	1053	2.96
17	A'	1056	1000	2.22
18	A'	1024	970	0.34
19	A'	845	800	23.67
20	A'	686	650	6.08
21	A'	622	589	0.00
22	A'	450	426	0.50
23	A'	264	250	1.87
24	A"	1011	958	0.43
25	A"	999	947	0.01
26	A"	970	919	4.36
27	A"	891	844	0.00
28	A"	791	750	57.85
29	A"	695	658	9.69
30	A"	483	458	1.33
31	A"	422	400	0.00
32	A"	251	238	0.33
33	A"	103	97	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.050	-0.323
C3	-0.754	-1.678
C4	0.577	-2.106
C5	1.616	-1.181
C6	1.326	0.181
N7	-0.197	2.032
O8	-1.354	2.372
H9	-2.070	0.040
H10	-1.555	-2.406
H11	0.799	-3.167
H12	2.645	-1.518
H13	2.107	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3942	2.3935	2.7613	2.4006	1.3886	1.4510	2.2347	2.1424	3.3795	3.8447	3.3848	2.1335
C2	1.3942		1.3872	2.4144	2.8013	2.4290	2.5040	2.7116	1.0816	2.1440	3.3924	3.8840	3.3971
C3	2.3935	1.3872		1.3977	2.4211	2.7889	3.7507	4.0939	2.1637	1.0831	2.1510	3.4024	3.8714
C4	2.7613	2.4144	1.3977		1.3914	2.4068	4.2097	4.8767	3.4072	2.1526	1.0834	2.1504	3.4011
C5	2.4006	2.8013	2.4211	1.3914		1.3927	3.6892	4.6309	3.8825	3.3994	2.1472	1.0828	2.1686
C6	1.3886	2.4290	2.7889	2.4068	1.3927		2.3968	3.4613	3.3982	3.8720	3.3889	2.1510	1.0830
N7	1.4510	2.5040	3.7507	4.2097	3.6892	2.3968		1.2055	2.7334	4.6410	5.2929	4.5473	2.5534
O8	2.2347	2.7116	4.0939	4.8767	4.6309	3.4613	1.2055		2.4394	4.7826	5.9423	5.5788	3.7486
H9	2.1424	1.0816	2.1637	3.4072	3.8825	3.3982	2.7334	2.4394		2.4999	4.3022	4.9653	4.2703
H10	3.3795	2.1440	1.0831	2.1526	3.3994	3.8720	4.6410	4.7826	2.4999		2.4734	4.2929	4.9545
H11	3.8447	3.3924	2.1510	1.0834	2.1472	3.3889	5.2929	5.9423	4.3022	2.4734		2.4754	4.3016
H12	3.3848	3.8840	3.4024	2.1504	1.0828	2.1510	4.5473	5.5788	4.9653	4.2929	2.4754		2.5075
H13	2.1335	3.3971	3.8714	3.4011	2.1686	1.0830	2.5534	3.7486	4.2703	4.9545	4.3016	2.5075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.754	C1	C2	H9	119.303
C1	C6	C5	119.342	C1	C6	H13	118.841
C1	N7	O8	114.220	C2	C1	C6	121.578
C2	C1	N7	123.292	C2	C3	C4	120.217
C2	C3	H10	119.930	C3	C2	H9	121.942
C3	C4	C5	120.464	C3	C4	H11	119.684
C4	C3	H10	119.853	C4	C5	C6	119.645
C4	C5	H12	120.205	C5	C4	H11	119.852
C5	C6	H13	121.817	C6	C1	N7	115.131
C6	C5	H12	120.149

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)