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	hartrees
Energy at 0K	-361.249111
Energy at 298.15K
HF Energy	-361.249111
Nuclear repulsion energy	326.010362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3095	8.17
2	A'	3216	3092	5.02
3	A'	3205	3082	4.41
4	A'	3199	3076	3.79
5	A'	3188	3065	0.43
6	A'	1682	1618	45.90
7	A'	1661	1597	2.08
8	A'	1619	1556	175.64
9	A'	1508	1450	7.47
10	A'	1494	1437	26.22
11	A'	1386	1333	14.96
12	A'	1335	1283	7.03
13	A'	1203	1156	35.18
14	A'	1179	1134	1.56
15	A'	1141	1097	128.87
16	A'	1099	1057	5.21
17	A'	1045	1005	6.73
18	A'	1024	984	0.96
19	A'	843	810	36.82
20	A'	685	659	9.31
21	A'	620	596	0.10
22	A'	449	432	1.00
23	A'	257	247	1.89
24	A"	1028	988	0.05
25	A"	1010	971	0.01
26	A"	970	932	4.14
27	A"	870	837	0.01
28	A"	784	753	59.75
29	A"	695	668	24.78
30	A"	471	453	2.43
31	A"	418	402	0.00
32	A"	246	237	0.30
33	A"	108	103	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.051	-0.320
C3	-0.762	-1.670
C4	0.563	-2.101
C5	1.605	-1.185
C6	1.323	0.171
N7	-0.186	2.016
O8	-1.331	2.386
H9	-2.069	0.050
H10	-1.565	-2.398
H11	0.780	-3.163
H12	2.632	-1.529
H13	2.105	0.920

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3923	2.3879	2.7522	2.3957	1.3882	1.4350	2.2330	2.1387	3.3752	3.8357	3.3810	2.1307
C2	1.3923		1.3804	2.4035	2.7937	2.4240	2.4910	2.7206	1.0827	2.1399	3.3812	3.8764	3.3915
C3	2.3879	1.3804		1.3938	2.4168	2.7816	3.7306	4.0956	2.1596	1.0832	2.1464	3.3972	3.8645
C4	2.7522	2.4035	1.3938		1.3873	2.3959	4.1846	4.8704	3.3988	2.1486	1.0835	2.1463	3.3922
C5	2.3957	2.7937	2.4168	1.3873		1.3857	3.6684	4.6234	3.8759	3.3941	2.1425	1.0827	2.1642
C6	1.3882	2.4240	2.7816	2.3959	1.3857		2.3831	3.4563	3.3933	3.8647	3.3777	2.1463	1.0835
N7	1.4350	2.4910	3.7306	4.1846	3.6684	2.3831		1.2030	2.7218	4.6237	5.2679	4.5289	2.5402
O8	2.2330	2.7206	4.0956	4.8704	4.6234	3.4563	1.2030		2.4498	4.7892	5.9366	5.5709	3.7359
H9	2.1387	1.0827	2.1596	3.3988	3.8759	3.3933	2.7218	2.4498		2.4986	4.2936	4.9587	4.2638
H10	3.3752	2.1399	1.0832	2.1486	3.3941	3.8647	4.6237	4.7892	2.4986		2.4667	4.2857	4.9477
H11	3.8357	3.3812	2.1464	1.0835	2.1425	3.3777	5.2679	5.9366	4.2936	2.4667		2.4691	4.2926
H12	3.3810	3.8764	3.3972	2.1463	1.0827	2.1463	4.5289	5.5709	4.9587	4.2857	2.4691		2.5056
H13	2.1307	3.3915	3.8645	3.3922	2.1642	1.0835	2.5402	3.7359	4.2638	4.9477	4.2926	2.5056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.911	C1	C2	H9	119.034
C1	C6	C5	119.457	C1	C6	H13	118.583
C1	N7	O8	115.378	C2	C1	C6	121.332
C2	C1	N7	123.523	C2	C3	C4	120.086
C2	C3	H10	120.119	C3	C2	H9	122.055
C3	C4	C5	120.681	C3	C4	H11	119.570
C4	C3	H10	119.795	C4	C5	C6	119.533
C4	C5	H12	120.165	C5	C4	H11	119.749
C5	C6	H13	121.961	C6	C1	N7	115.144
C6	C5	H12	120.302

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/aug-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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Number	Element	Mulliken
1	C	0.814
2	C	-0.618
3	C	-0.396
4	C	-0.530
5	C	-0.473
6	C	-0.866
7	N	-0.309
8	O	-0.414
9	H	0.606
10	H	0.508
11	H	0.579
12	H	0.457
13	H	0.642

	x	y	z	Total
	1.106	-3.574	0.000	3.741
CHELPG
AIM
ESP

	x	y	z
x	13.631	-1.665	0.000
y	-1.665	16.572	0.000
z	0.000	0.000	7.031

<r²>	247.357
(<r²>)^1/2	15.728

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)