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	hartrees
Energy at 0K	-361.124540
Energy at 298.15K
HF Energy	-361.124540
Nuclear repulsion energy	324.928436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3098	5.94
2	A'	3245	3093	9.40
3	A'	3235	3083	8.39
4	A'	3228	3077	5.79
5	A'	3217	3066	0.56
6	A'	1705	1625	44.46
7	A'	1681	1602	2.92
8	A'	1643	1566	158.80
9	A'	1525	1454	6.26
10	A'	1510	1439	22.95
11	A'	1410	1343	13.93
12	A'	1344	1281	5.99
13	A'	1215	1158	33.78
14	A'	1195	1139	0.84
15	A'	1156	1102	119.14
16	A'	1109	1057	5.95
17	A'	1053	1004	4.10
18	A'	1023	975	0.43
19	A'	848	809	29.24
20	A'	687	655	9.27
21	A'	622	593	0.05
22	A'	451	430	0.62
23	A'	258	246	2.45
24	A"	1021	973	0.24
25	A"	1001	954	0.05
26	A"	966	921	4.18
27	A"	874	833	0.00
28	A"	782	745	56.44
29	A"	698	666	21.10
30	A"	474	452	1.42
31	A"	421	401	0.00
32	A"	252	240	0.23
33	A"	120	114	0.15

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.051	-0.323
C3	-0.758	-1.677
C4	0.574	-2.104
C5	1.617	-1.181
C6	1.329	0.179
N7	-0.194	2.022
O8	-1.354	2.376
H9	-2.070	0.052
H10	-1.561	-2.409
H11	0.796	-3.168
H12	2.648	-1.523
H13	2.111	0.934

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3975	2.3981	2.7630	2.4048	1.3938	1.4363	2.2347	2.1411	3.3881	3.8498	3.3932	2.1374
C2	1.3975		1.3855	2.4115	2.8032	2.4326	2.4960	2.7156	1.0857	2.1475	3.3925	3.8893	3.4024
C3	2.3981	1.3855		1.3988	2.4265	2.7929	3.7411	4.0964	2.1703	1.0865	2.1538	3.4097	3.8787
C4	2.7630	2.4115	1.3988		1.3932	2.4051	4.1967	4.8777	3.4118	2.1564	1.0868	2.1543	3.4047
C5	2.4048	2.8032	2.4265	1.3932		1.3905	3.6794	4.6352	3.8883	3.4071	2.1501	1.0861	2.1717
C6	1.3938	2.4326	2.7929	2.4051	1.3905		2.3905	3.4681	3.4018	3.8794	3.3896	2.1533	1.0865
N7	1.4363	2.4960	3.7411	4.1967	3.6794	2.3905		1.2133	2.7203	4.6364	5.2833	4.5432	2.5486
O8	2.2347	2.7156	4.0964	4.8777	4.6352	3.4681	1.2133		2.4319	4.7892	5.9466	5.5877	3.7534
H9	2.1411	1.0857	2.1703	3.4118	3.8883	3.4018	2.7203	2.4319		2.5128	4.3108	4.9744	4.2731
H10	3.3881	2.1475	1.0865	2.1564	3.4071	3.8794	4.6364	4.7892	2.5128		2.4761	4.3014	4.9653
H11	3.8498	3.3925	2.1538	1.0868	2.1501	3.3896	5.2833	5.9466	4.3108	2.4761		2.4776	4.3076
H12	3.3932	3.8893	3.4097	2.1543	1.0861	2.1533	4.5432	5.5877	4.9744	4.3014	2.4776		2.5147
H13	2.1374	3.4024	3.8787	3.4047	2.1717	1.0865	2.5486	3.7534	4.2731	4.9653	4.3076	2.5147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.011	C1	C2	H9	118.595
C1	C6	C5	119.470	C1	C6	H13	118.502
C1	N7	O8	114.744	C2	C1	C6	121.265
C2	C1	N7	123.470	C2	C3	C4	120.014
C2	C3	H10	120.138	C3	C2	H9	122.394
C3	C4	C5	120.703	C3	C4	H11	119.581
C4	C3	H10	119.848	C4	C5	C6	119.537
C4	C5	H12	120.165	C5	C4	H11	119.717
C5	C6	H13	122.028	C6	C1	N7	115.266
C6	C5	H12	120.298

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/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	0.174
2	C	-0.145
3	C	-0.184
4	C	-0.149
5	C	-0.182
6	C	-0.153
7	N	-0.038
8	O	-0.283
9	H	0.205
10	H	0.186
11	H	0.185
12	H	0.186
13	H	0.198

	x	y	z	Total
	1.155	-3.499	0.000	3.685
CHELPG
AIM
ESP

	x	y	z
x	12.009	-1.673	0.000
y	-1.673	14.506	0.000
z	0.000	0.000	3.779

<r²>	247.808
(<r²>)^1/2	15.742

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)