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	hartrees
Energy at 0K	-361.539779
Energy at 298.15K
HF Energy	-361.539779
Nuclear repulsion energy	323.800038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3092	4.59
2	A'	3218	3083	12.20
3	A'	3209	3074	13.82
4	A'	3201	3066	9.75
5	A'	3190	3056	0.71
6	A'	1664	1594	7.19
7	A'	1651	1582	2.98
8	A'	1598	1531	171.22
9	A'	1516	1452	9.50
10	A'	1499	1436	34.38
11	A'	1378	1320	13.51
12	A'	1345	1289	7.21
13	A'	1206	1156	13.78
14	A'	1193	1143	0.80
15	A'	1139	1091	141.38
16	A'	1104	1057	4.88
17	A'	1043	999	3.30
18	A'	1018	976	1.29
19	A'	836	801	31.07
20	A'	682	653	10.01
21	A'	625	599	0.10
22	A'	449	430	0.70
23	A'	258	247	2.41
24	A"	1014	971	0.24
25	A"	992	951	0.04
26	A"	962	921	3.48
27	A"	870	833	0.00
28	A"	780	748	47.35
29	A"	695	666	17.09
30	A"	476	456	0.88
31	A"	421	404	0.00
32	A"	250	240	0.35
33	A"	119	114	0.20

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.054	-0.325
C3	-0.761	-1.683
C4	0.575	-2.113
C5	1.621	-1.187
C6	1.333	0.177
N7	-0.191	2.028
O8	-1.359	2.391
H9	-2.073	0.048
H10	-1.564	-2.414
H11	0.796	-3.177
H12	2.652	-1.529
H13	2.116	0.930

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4023	2.4058	2.7727	2.4127	1.3985	1.4412	2.2483	2.1454	3.3955	3.8594	3.4006	2.1414
C2	1.4023		1.3888	2.4182	2.8104	2.4391	2.5065	2.7331	1.0851	2.1503	3.3990	3.8965	3.4091
C3	2.4058	1.3888		1.4028	2.4326	2.8000	3.7543	4.1172	2.1716	1.0865	2.1576	3.4160	3.8855
C4	2.7727	2.4182	1.4028		1.3970	2.4116	4.2112	4.9011	3.4171	2.1598	1.0867	2.1578	3.4102
C5	2.4127	2.8104	2.4326	1.3970		1.3939	3.6910	4.6565	3.8949	3.4132	2.1537	1.0861	2.1736
C6	1.3985	2.4391	2.8000	2.4116	1.3939		2.3982	3.4856	3.4084	3.8864	3.3960	2.1560	1.0861
N7	1.4412	2.5065	3.7543	4.2112	3.6910	2.3982		1.2227	2.7321	4.6496	5.2977	4.5537	2.5555
O8	2.2483	2.7331	4.1172	4.9011	4.6565	3.4856	1.2227		2.4498	4.8093	5.9700	5.6082	3.7697
H9	2.1454	1.0851	2.1716	3.4171	3.8949	3.4084	2.7321	2.4498		2.5136	4.3159	4.9810	4.2808
H10	3.3955	2.1503	1.0865	2.1598	3.4132	3.8864	4.6496	4.8093	2.5136		2.4802	4.3079	4.9720
H11	3.8594	3.3990	2.1576	1.0867	2.1537	3.3960	5.2977	5.9700	4.3159	2.4802		2.4818	4.3130
H12	3.4006	3.8965	3.4160	2.1578	1.0861	2.1560	4.5537	5.6082	4.9810	4.3079	2.4818		2.5160
H13	2.1414	3.4091	3.8855	3.4102	2.1736	1.0861	2.5555	3.7697	4.2808	4.9720	4.3130	2.5160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.076	C1	C2	H9	118.644
C1	C6	C5	119.541	C1	C6	H13	118.514
C1	N7	O8	114.880	C2	C1	C6	121.117
C2	C1	N7	123.643	C2	C3	C4	120.047
C2	C3	H10	120.123	C3	C2	H9	122.280
C3	C4	C5	120.653	C3	C4	H11	119.607
C4	C3	H10	119.830	C4	C5	C6	119.566
C4	C5	H12	120.169	C5	C4	H11	119.739
C5	C6	H13	121.945	C6	C1	N7	115.240
C6	C5	H12	120.265

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/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	0.211
2	C	-0.119
3	C	-0.142
4	C	-0.110
5	C	-0.140
6	C	-0.123
7	N	-0.053
8	O	-0.285
9	H	0.165
10	H	0.147
11	H	0.146
12	H	0.146
13	H	0.157

	x	y	z	Total
	1.191	-3.573	0.000	3.767
CHELPG
AIM
ESP

	x	y	z
x	12.120	-1.740	0.000
y	-1.740	14.764	0.000
z	0.000	0.000	3.749

<r²>	249.616
(<r²>)^1/2	15.799

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)