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	hartrees
Energy at 0K	-361.163285
Energy at 298.15K
HF Energy	-361.163285
Nuclear repulsion energy	325.008093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3096	6.65
2	A'	3239	3091	8.04
3	A'	3230	3082	7.47
4	A'	3223	3076	5.63
5	A'	3212	3065	0.49
6	A'	1700	1623	44.08
7	A'	1676	1599	3.03
8	A'	1637	1562	160.16
9	A'	1518	1448	6.17
10	A'	1504	1435	23.44
11	A'	1408	1344	13.85
12	A'	1336	1275	6.12
13	A'	1211	1155	39.91
14	A'	1188	1134	0.88
15	A'	1151	1099	112.42
16	A'	1103	1053	6.22
17	A'	1049	1001	4.63
18	A'	1021	975	0.50
19	A'	848	809	28.88
20	A'	687	656	9.25
21	A'	622	594	0.05
22	A'	452	431	0.56
23	A'	259	247	2.52
24	A"	1021	974	0.19
25	A"	1003	958	0.04
26	A"	967	922	4.09
27	A"	873	834	0.00
28	A"	781	746	53.23
29	A"	698	666	20.10
30	A"	474	452	1.32
31	A"	421	401	0.00
32	A"	252	240	0.27
33	A"	120	114	0.15

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.050	-0.323
C3	-0.756	-1.677
C4	0.576	-2.103
C5	1.619	-1.179
C6	1.330	0.181
N7	-0.197	2.020
O8	-1.358	2.373
H9	-2.068	0.053
H10	-1.557	-2.409
H11	0.799	-3.166
H12	2.649	-1.520
H13	2.109	0.937

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3974	2.3974	2.7619	2.4040	1.3936	1.4356	2.2344	2.1390	3.3870	3.8480	3.3920	2.1362
C2	1.3974		1.3851	2.4110	2.8031	2.4329	2.4943	2.7133	1.0853	2.1468	3.3913	3.8884	3.4016
C3	2.3974	1.3851		1.3987	2.4265	2.7929	3.7392	4.0938	2.1712	1.0858	2.1531	3.4089	3.8781
C4	2.7619	2.4110	1.3987		1.3930	2.4046	4.1949	4.8755	3.4120	2.1556	1.0861	2.1534	3.4042
C5	2.4040	2.8031	2.4265	1.3930		1.3902	3.6785	4.6342	3.8876	3.4062	2.1493	1.0854	2.1718
C6	1.3936	2.4329	2.7929	2.4046	1.3902		2.3903	3.4681	3.4004	3.8787	3.3884	2.1526	1.0859
N7	1.4356	2.4943	3.7392	4.1949	3.6785	2.3903		1.2137	2.7155	4.6341	5.2809	4.5423	2.5477
O8	2.2344	2.7133	4.0938	4.8755	4.6342	3.4681	1.2137		2.4258	4.7861	5.9436	5.5866	3.7528
H9	2.1390	1.0853	2.1712	3.4120	3.8876	3.4004	2.7155	2.4258		2.5149	4.3108	4.9730	4.2700
H10	3.3870	2.1468	1.0858	2.1556	3.4062	3.8787	4.6341	4.7861	2.5149		2.4749	4.2997	4.9639
H11	3.8480	3.3913	2.1531	1.0861	2.1493	3.3884	5.2809	5.9436	4.3108	2.4749		2.4764	4.3067
H12	3.3920	3.8884	3.4089	2.1534	1.0854	2.1526	4.5423	5.5866	4.9730	4.2997	2.4764		2.5153
H13	2.1362	3.4016	3.8781	3.4042	2.1718	1.0859	2.5477	3.7528	4.2700	4.9639	4.3067	2.5153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.989	C1	C2	H9	118.450
C1	C6	C5	119.440	C1	C6	H13	118.447
C1	N7	O8	114.739	C2	C1	C6	121.305
C2	C1	N7	123.391	C2	C3	C4	120.006
C2	C3	H10	120.162	C3	C2	H9	122.561
C3	C4	C5	120.723	C3	C4	H11	119.570
C4	C3	H10	119.831	C4	C5	C6	119.536
C4	C5	H12	120.149	C5	C4	H11	119.707
C5	C6	H13	122.113	C6	C1	N7	115.304
C6	C5	H12	120.314

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HSEh1PBE/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	0.148
2	C	-0.082
3	C	-0.139
4	C	-0.102
5	C	-0.136
6	C	-0.092
7	N	-0.037
8	O	-0.286
9	H	0.156
10	H	0.140
11	H	0.139
12	H	0.139
13	H	0.151

	x	y	z	Total
	1.166	-3.500	0.000	3.689
CHELPG
AIM
ESP

	x	y	z
x	12.105	-1.681	0.000
y	-1.681	14.602	0.000
z	0.000	0.000	3.829

<r²>	247.679
(<r²>)^1/2	15.738

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)