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	hartrees
Energy at 0K	-361.319624
Energy at 298.15K
HF Energy	-361.319624
Nuclear repulsion energy	322.386743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	13.16
2	A'	3160	3160	18.10
3	A'	3150	3150	14.43
4	A'	3142	3142	8.44
5	A'	3131	3131	1.80
6	A'	1615	1615	0.81
7	A'	1605	1605	1.47
8	A'	1536	1536	153.40
9	A'	1471	1471	8.45
10	A'	1452	1452	54.81
11	A'	1376	1376	12.61
12	A'	1307	1307	6.91
13	A'	1174	1174	6.91
14	A'	1167	1167	0.47
15	A'	1094	1094	144.91
16	A'	1076	1076	12.87
17	A'	1018	1018	4.28
18	A'	996	996	1.64
19	A'	812	812	37.79
20	A'	670	670	6.59
21	A'	610	610	0.13
22	A'	434	434	1.17
23	A'	249	249	2.28
24	A"	978	978	0.17
25	A"	960	960	0.03
26	A"	928	928	3.05
27	A"	840	840	0.00
28	A"	752	752	45.31
29	A"	672	672	17.53
30	A"	453	453	0.83
31	A"	404	404	0.00
32	A"	234	234	0.37
33	A"	116	116	0.16

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	-1.059	-0.328
C3	-0.765	-1.689
C4	0.575	-2.122
C5	1.627	-1.193
C6	1.339	0.175
N7	-0.188	2.038
O8	-1.364	2.404
H9	-2.079	0.052
H10	-1.571	-2.424
H11	0.797	-3.189
H12	2.660	-1.538
H13	2.123	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4079	2.4146	2.7824	2.4215	1.4048	1.4501	2.2612	2.1500	3.4081	3.8723	3.4129	2.1485
C2	1.4079		1.3930	2.4263	2.8211	2.4494	2.5210	2.7489	1.0887	2.1580	3.4099	3.9103	3.4214
C3	2.4146	1.3930		1.4084	2.4428	2.8113	3.7723	4.1372	2.1813	1.0898	2.1651	3.4285	3.9001
C4	2.7824	2.4263	1.4084		1.4026	2.4202	4.2295	4.9237	3.4305	2.1668	1.0899	2.1649	3.4230
C5	2.4215	2.8211	2.4428	1.4026		1.3981	3.7064	4.6781	3.9091	3.4258	2.1612	1.0892	2.1819
C6	1.4048	2.4494	2.8113	2.4202	1.3981		2.4093	3.5034	3.4198	3.9010	3.4071	2.1631	1.0896
N7	1.4501	2.5210	3.7723	4.2295	3.7064	2.4093		1.2311	2.7422	4.6716	5.3192	4.5719	2.5626
O8	2.2612	2.7489	4.1372	4.9237	4.6781	3.5034	1.2311		2.4585	4.8327	5.9958	5.6329	3.7849
H9	2.1500	1.0887	2.1813	3.4305	3.9091	3.4198	2.7422	2.4585		2.5277	4.3326	4.9983	4.2927
H10	3.4081	2.1580	1.0898	2.1668	3.4258	3.9010	4.6716	4.8327	2.5277		2.4876	4.3221	4.9900
H11	3.8723	3.4099	2.1651	1.0899	2.1612	3.4071	5.3192	5.9958	4.3326	2.4876		2.4893	4.3284
H12	3.4129	3.9103	3.4285	2.1649	1.0892	2.1631	4.5719	5.6329	4.9983	4.3221	2.4893		2.5271
H13	2.1485	3.4214	3.9001	3.4230	2.1819	1.0896	2.5626	3.7849	4.2927	4.9900	4.3284	2.5271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.105	C1	C2	H9	118.336
C1	C6	C5	119.520	C1	C6	H13	118.381
C1	N7	O8	114.749	C2	C1	C6	121.107
C2	C1	N7	123.789	C2	C3	C4	120.015
C2	C3	H10	120.228	C3	C2	H9	122.559
C3	C4	C5	120.688	C3	C4	H11	119.594
C4	C3	H10	119.756	C4	C5	C6	119.565
C4	C5	H12	120.109	C5	C4	H11	119.718
C5	C6	H13	122.099	C6	C1	N7	115.103
C6	C5	H12	120.326

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/6-31G**

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	0.177
2	C	-0.064
3	C	-0.105
4	C	-0.074
5	C	-0.103
6	C	-0.070
7	N	-0.057
8	O	-0.277
9	H	0.124
10	H	0.110
11	H	0.110
12	H	0.110
13	H	0.119

	x	y	z	Total
	1.193	-3.653	0.000	3.843
CHELPG
AIM
ESP

	x	y	z
x	12.480	-1.833	0.000
y	-1.833	15.510	0.000
z	0.000	0.000	3.853

<r²>	251.449
(<r²>)^1/2	15.857

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)