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	hartrees
Energy at 0K	-361.244955
Energy at 298.15K
HF Energy	-361.244955
Nuclear repulsion energy	326.025275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3094	8.15
2	A'	3216	3091	6.07
3	A'	3206	3081	5.19
4	A'	3200	3075	4.35
5	A'	3188	3064	0.49
6	A'	1689	1623	51.22
7	A'	1665	1600	1.95
8	A'	1625	1562	161.55
9	A'	1511	1452	6.25
10	A'	1497	1439	24.21
11	A'	1388	1334	14.06
12	A'	1337	1285	6.55
13	A'	1204	1157	32.35
14	A'	1182	1136	1.34
15	A'	1142	1098	120.71
16	A'	1100	1058	6.19
17	A'	1047	1006	5.78
18	A'	1025	985	0.84
19	A'	843	810	35.77
20	A'	686	660	9.06
21	A'	622	597	0.07
22	A'	449	432	1.04
23	A'	258	248	2.07
24	A"	1034	994	0.18
25	A"	1018	978	0.00
26	A"	978	940	4.28
27	A"	875	841	0.00
28	A"	789	758	50.61
29	A"	707	679	29.99
30	A"	476	457	2.61
31	A"	421	405	0.00
32	A"	248	238	0.17
33	A"	111	107	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.050	-0.321
C3	-0.761	-1.671
C4	0.565	-2.101
C5	1.607	-1.184
C6	1.322	0.172
N7	-0.189	2.017
O8	-1.334	2.383
H9	-2.067	0.051
H10	-1.563	-2.399
H11	0.783	-3.162
H12	2.634	-1.527
H13	2.103	0.923

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3919	2.3880	2.7521	2.3954	1.3877	1.4365	2.2328	2.1367	3.3753	3.8357	3.3808	2.1292
C2	1.3919		1.3803	2.4031	2.7930	2.4230	2.4915	2.7192	1.0828	2.1401	3.3810	3.8758	3.3899
C3	2.3880	1.3803		1.3936	2.4167	2.7813	3.7317	4.0944	2.1609	1.0833	2.1465	3.3972	3.8642
C4	2.7521	2.4031	1.3936		1.3874	2.3957	4.1859	4.8695	3.3992	2.1487	1.0836	2.1465	3.3927
C5	2.3954	2.7930	2.4167	1.3874		1.3856	3.6699	4.6230	3.8752	3.3942	2.1426	1.0829	2.1650
C6	1.3877	2.4230	2.7813	2.3957	1.3856		2.3846	3.4563	3.3914	3.8646	3.3776	2.1464	1.0835
N7	1.4365	2.4915	3.7317	4.1859	3.6699	2.3846		1.2026	2.7190	4.6246	5.2694	4.5305	2.5397
O8	2.2328	2.7192	4.0944	4.8695	4.6230	3.4563	1.2026		2.4449	4.7875	5.9358	5.5708	3.7348
H9	2.1367	1.0828	2.1609	3.3992	3.8752	3.3914	2.7190	2.4449		2.5008	4.2947	4.9581	4.2605
H10	3.3753	2.1401	1.0833	2.1487	3.3942	3.8646	4.6246	4.7875	2.5008		2.4671	4.2860	4.9475
H11	3.8357	3.3810	2.1465	1.0836	2.1426	3.3776	5.2694	5.9358	4.2947	2.4671		2.4692	4.2933
H12	3.3808	3.8758	3.3972	2.1465	1.0829	2.1464	4.5305	5.5708	4.9581	4.2860	2.4692		2.5071
H13	2.1292	3.3899	3.8642	3.3927	2.1650	1.0835	2.5397	3.7348	4.2605	4.9475	4.2933	2.5071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.948	C1	C2	H9	118.878
C1	C6	C5	119.476	C1	C6	H13	118.476
C1	N7	O8	115.283	C2	C1	C6	121.314
C2	C1	N7	123.493	C2	C3	C4	120.058
C2	C3	H10	120.129	C3	C2	H9	122.174
C3	C4	C5	120.681	C3	C4	H11	119.576
C4	C3	H10	119.812	C4	C5	C6	119.522
C4	C5	H12	120.169	C5	C4	H11	119.743
C5	C6	H13	122.047	C6	C1	N7	115.193
C6	C5	H12	120.309

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/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	0.049
2	C	-0.114
3	C	-0.119
4	C	-0.093
5	C	-0.122
6	C	-0.094
7	N	0.056
8	O	-0.200
9	H	0.126
10	H	0.131
11	H	0.129
12	H	0.129
13	H	0.123

	x	y	z	Total
	1.089	-3.448	0.000	3.616
CHELPG
AIM
ESP

	x	y	z
x	12.963	-1.630	0.000
y	-1.630	15.543	0.000
z	0.000	0.000	5.598

<r²>	247.086
(<r²>)^1/2	15.719

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)