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	hartrees
Energy at 0K	-361.432681
Energy at 298.15K
HF Energy	-361.432681
Nuclear repulsion energy	324.680867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3097	7.58
2	A'	3247	3092	6.32
3	A'	3238	3084	7.80
4	A'	3232	3078	6.68
5	A'	3219	3065	0.72
6	A'	1704	1623	66.34
7	A'	1680	1600	3.44
8	A'	1643	1565	165.44
9	A'	1522	1450	10.15
10	A'	1507	1435	19.38
11	A'	1375	1309	18.23
12	A'	1344	1280	5.28
13	A'	1214	1156	36.87
14	A'	1195	1138	3.82
15	A'	1159	1103	126.07
16	A'	1107	1054	5.98
17	A'	1048	998	7.03
18	A'	1024	975	0.82
19	A'	847	806	32.78
20	A'	687	654	11.27
21	A'	628	598	0.07
22	A'	455	433	0.88
23	A'	257	245	2.08
24	A"	1027	978	0.00
25	A"	1012	964	0.16
26	A"	965	919	5.37
27	A"	871	829	0.04
28	A"	774	737	69.19
29	A"	692	659	28.71
30	A"	473	450	3.30
31	A"	421	401	0.04
32	A"	246	234	0.19
33	A"	103	98	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.055	-0.321
C3	-0.763	-1.678
C4	0.568	-2.109
C5	1.613	-1.188
C6	1.329	0.175
N7	-0.187	2.024
O8	-1.343	2.390
H9	-2.076	0.046
H10	-1.567	-2.407
H11	0.787	-3.172
H12	2.643	-1.531
H13	2.115	0.924

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3978	2.3976	2.7631	2.4045	1.3935	1.4405	2.2415	2.1474	3.3863	3.8487	3.3916	2.1401
C2	1.3978		1.3871	2.4143	2.8055	2.4350	2.5005	2.7270	1.0848	2.1471	3.3937	3.8904	3.4057
C3	2.3976	1.3871		1.3993	2.4265	2.7943	3.7457	4.1089	2.1663	1.0851	2.1529	3.4089	3.8793
C4	2.7631	2.4143	1.3993		1.3932	2.4071	4.2008	4.8878	3.4105	2.1555	1.0856	2.1536	3.4040
C5	2.4045	2.8055	2.4265	1.3932		1.3921	3.6817	4.6410	3.8899	3.4058	2.1499	1.0849	2.1699
C6	1.3935	2.4350	2.7943	2.4071	1.3921		2.3907	3.4702	3.4070	3.8793	3.3909	2.1531	1.0855
N7	1.4405	2.5005	3.7457	4.2008	3.6817	2.3907		1.2119	2.7346	4.6401	5.2862	4.5433	2.5515
O8	2.2415	2.7270	4.1089	4.8878	4.6410	3.4702	1.2119		2.4565	4.8022	5.9559	5.5906	3.7556
H9	2.1474	1.0848	2.1663	3.4105	3.8899	3.4070	2.7346	2.4565		2.5047	4.3067	4.9748	4.2816
H10	3.3863	2.1471	1.0851	2.1555	3.4058	3.8793	4.6401	4.8022	2.5047		2.4745	4.2995	4.9643
H11	3.8487	3.3937	2.1529	1.0856	2.1499	3.3909	5.2862	5.9559	4.3067	2.4745		2.4778	4.3057
H12	3.3916	3.8904	3.4089	2.1536	1.0849	2.1531	4.5433	5.5906	4.9748	4.2995	2.4778		2.5103
H13	2.1401	3.4057	3.8793	3.4040	2.1699	1.0855	2.5515	3.7556	4.2816	4.9643	4.3057	2.5103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.839	C1	C2	H9	119.222
C1	C6	C5	119.352	C1	C6	H13	118.854
C1	N7	O8	115.087	C2	C1	C6	121.458
C2	C1	N7	123.513	C2	C3	C4	120.096
C2	C3	H10	120.068	C3	C2	H9	121.939
C3	C4	C5	120.668	C3	C4	H11	119.551
C4	C3	H10	119.836	C4	C5	C6	119.586
C4	C5	H12	120.181	C5	C4	H11	119.780
C5	C6	H13	121.795	C6	C1	N7	115.029
C6	C5	H12	120.232

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/6-31+G**

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	-0.567
2	C	0.415
3	C	-0.337
4	C	-0.032
5	C	-0.207
6	C	0.058
7	N	-0.200
8	O	0.005
9	H	0.185
10	H	0.167
11	H	0.165
12	H	0.168
13	H	0.180

	x	y	z	Total
	1.164	-3.678	0.000	3.858
CHELPG
AIM
ESP

<r²>	249.094
(<r²>)^1/2	15.783

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)