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	hartrees
Energy at 0K	-361.200505
Energy at 298.15K
HF Energy	-361.200505
Nuclear repulsion energy	322.727627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3103	15.99
2	A'	3126	3097	11.23
3	A'	3118	3090	4.09
4	A'	3113	3085	3.22
5	A'	3103	3075	1.12
6	A'	1601	1586	1.69
7	A'	1592	1578	1.70
8	A'	1522	1509	164.56
9	A'	1449	1436	9.04
10	A'	1432	1419	44.69
11	A'	1368	1356	12.62
12	A'	1286	1275	6.82
13	A'	1158	1147	13.08
14	A'	1148	1138	0.79
15	A'	1080	1070	144.14
16	A'	1062	1052	12.52
17	A'	1009	1000	6.58
18	A'	987	978	0.99
19	A'	806	799	41.28
20	A'	665	659	5.92
21	A'	602	597	0.12
22	A'	430	426	1.36
23	A'	248	245	2.17
24	A"	984	975	0.30
25	A"	968	959	0.01
26	A"	932	924	3.34
27	A"	839	831	0.00
28	A"	755	748	49.74
29	A"	676	670	29.69
30	A"	454	450	2.22
31	A"	402	398	0.00
32	A"	232	230	0.14
33	A"	116	115	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.056	-0.329
C3	-0.762	-1.689
C4	0.577	-2.118
C5	1.626	-1.190
C6	1.337	0.176
N7	-0.193	2.037
O8	-1.364	2.401
H9	-2.078	0.056
H10	-1.569	-2.426
H11	0.800	-3.188
H12	2.662	-1.535
H13	2.118	0.940

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4049	2.4108	2.7773	2.4175	1.4018	1.4515	2.2605	2.1479	3.4068	3.8700	3.4117	2.1453
C2	1.4049		1.3915	2.4228	2.8172	2.4450	2.5177	2.7469	1.0925	2.1590	3.4090	3.9091	3.4178
C3	2.4108	1.3915		1.4067	2.4402	2.8076	3.7688	4.1338	2.1854	1.0925	2.1656	3.4284	3.8994
C4	2.7773	2.4228	1.4067		1.4008	2.4168	4.2261	4.9186	3.4321	2.1679	1.0926	2.1655	3.4244
C5	2.4175	2.8172	2.4402	1.4008		1.3967	3.7049	4.6733	3.9088	3.4258	2.1618	1.0919	2.1861
C6	1.4018	2.4450	2.8076	2.4168	1.3967		2.4091	3.4991	3.4170	3.9001	3.4064	2.1645	1.0927
N7	1.4515	2.5177	3.7688	4.2261	3.7049	2.4091		1.2258	2.7344	4.6698	5.3185	4.5732	2.5585
O8	2.2605	2.7469	4.1338	4.9186	4.6733	3.4991	1.2258		2.4515	4.8311	5.9934	5.6306	3.7760
H9	2.1479	1.0925	2.1854	3.4321	3.9088	3.4170	2.7344	2.4515		2.5335	4.3371	5.0007	4.2884
H10	3.4068	2.1590	1.0925	2.1679	3.4258	3.9001	4.6698	4.8311	2.5335		2.4888	4.3242	4.9920
H11	3.8700	3.4090	2.1656	1.0926	2.1618	3.4064	5.3185	5.9934	4.3371	2.4888		2.4901	4.3330
H12	3.4117	3.9091	3.4284	2.1655	1.0919	2.1645	4.5732	5.6306	5.0007	4.3242	2.4901		2.5339
H13	2.1453	3.4178	3.8994	3.4244	2.1861	1.0927	2.5585	3.7760	4.2884	4.9920	4.3330	2.5339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.108	C1	C2	H9	118.108
C1	C6	C5	119.512	C1	C6	H13	118.115
C1	N7	O8	114.940	C2	C1	C6	121.184
C2	C1	N7	123.624	C2	C3	C4	119.957
C2	C3	H10	120.247	C3	C2	H9	122.784
C3	C4	C5	120.723	C3	C4	H11	119.570
C4	C3	H10	119.796	C4	C5	C6	119.516
C4	C5	H12	120.112	C5	C4	H11	119.707
C5	C6	H13	122.373	C6	C1	N7	115.192
C6	C5	H12	120.372

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBE/6-311G**

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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Number	Element	Mulliken
1	C	-0.039
2	C	0.007
3	C	-0.100
4	C	-0.073
5	C	-0.095
6	C	-0.019
7	N	-0.039
8	O	-0.192
9	H	0.113
10	H	0.111
11	H	0.111
12	H	0.109
13	H	0.108

	x	y	z	Total
	1.145	-3.579	0.000	3.758
CHELPG
AIM
ESP

	x	y	z
x	13.108	-1.766	0.000
y	-1.766	15.913	0.000
z	0.000	0.000	4.736

<r²>	251.566
(<r²>)^1/2	15.861

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)