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	hartrees
Energy at 0K	-361.588266
Energy at 298.15K
HF Energy	-361.588266
Nuclear repulsion energy	324.172210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3093	10.01
2	A'	3202	3090	13.52
3	A'	3191	3079	11.77
4	A'	3183	3072	5.51
5	A'	3172	3061	1.11
6	A'	1639	1581	6.96
7	A'	1631	1574	1.83
8	A'	1573	1518	160.52
9	A'	1493	1441	8.06
10	A'	1478	1426	36.25
11	A'	1372	1324	11.95
12	A'	1327	1281	6.63
13	A'	1193	1151	12.27
14	A'	1180	1139	0.58
15	A'	1118	1079	135.88
16	A'	1089	1051	7.62
17	A'	1032	996	3.15
18	A'	1009	973	0.80
19	A'	825	796	34.28
20	A'	672	648	7.05
21	A'	608	586	0.04
22	A'	436	421	0.95
23	A'	247	238	2.29
24	A"	1013	977	0.46
25	A"	990	955	0.09
26	A"	966	933	3.11
27	A"	876	846	0.00
28	A"	787	759	44.16
29	A"	698	674	16.73
30	A"	471	455	0.82
31	A"	414	400	0.00
32	A"	245	236	0.42
33	A"	118	114	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.051	-0.327
C3	-0.754	-1.682
C4	0.581	-2.107
C5	1.625	-1.180
C6	1.333	0.182
N7	-0.200	2.028
O8	-1.369	2.378
H9	-2.069	0.048
H10	-1.554	-2.417
H11	0.805	-3.169
H12	2.655	-1.520
H13	2.111	0.938

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3999	2.4013	2.7661	2.4079	1.3961	1.4447	2.2456	2.1404	3.3909	3.8518	3.3958	2.1384
C2	1.3999		1.3872	2.4150	2.8083	2.4376	2.5045	2.7236	1.0847	2.1490	3.3946	3.8932	3.4060
C3	2.4013	1.3872		1.4015	2.4315	2.7983	3.7517	4.1063	2.1732	1.0855	2.1549	3.4132	3.8830
C4	2.7661	2.4150	1.4015		1.3956	2.4088	4.2083	4.8902	3.4158	2.1575	1.0857	2.1552	3.4076
C5	2.4079	2.8083	2.4315	1.3956		1.3925	3.6907	4.6493	3.8922	3.4105	2.1514	1.0849	2.1731
C6	1.3961	2.4376	2.7983	2.4088	1.3925		2.3998	3.4814	3.4041	3.8837	3.3922	2.1548	1.0854
N7	1.4447	2.5045	3.7517	4.2083	3.6907	2.3998		1.2197	2.7225	4.6463	5.2938	4.5540	2.5554
O8	2.2456	2.7236	4.1063	4.8902	4.6493	3.4814	1.2197		2.4324	4.7980	5.9578	5.6018	3.7658
H9	2.1404	1.0847	2.1732	3.4158	3.8922	3.4041	2.7225	2.4324		2.5181	4.3142	4.9772	4.2735
H10	3.3909	2.1490	1.0855	2.1575	3.4105	3.8837	4.6463	4.7980	2.5181		2.4763	4.3033	4.9684
H11	3.8518	3.3946	2.1549	1.0857	2.1514	3.3922	5.2938	5.9578	4.3142	2.4763		2.4783	4.3099
H12	3.3958	3.8932	3.4132	2.1552	1.0849	2.1548	4.5540	5.6018	4.9772	4.3033	2.4783		2.5173
H13	2.1384	3.4060	3.8830	3.4076	2.1731	1.0854	2.5554	3.7658	4.2735	4.9684	4.3099	2.5173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.983	C1	C2	H9	118.408
C1	C6	C5	119.425	C1	C6	H13	118.497
C1	N7	O8	114.618	C2	C1	C6	121.340
C2	C1	N7	123.375	C2	C3	C4	119.987
C2	C3	H10	120.213	C3	C2	H9	122.610
C3	C4	C5	120.745	C3	C4	H11	119.541
C4	C3	H10	119.800	C4	C5	C6	119.521
C4	C5	H12	120.124	C5	C4	H11	119.715
C5	C6	H13	122.078	C6	C1	N7	115.285
C6	C5	H12	120.355

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/6-31G(2df,p)

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	0.327
2	C	-0.186
3	C	-0.122
4	C	-0.119
5	C	-0.126
6	C	-0.162
7	N	-0.051
8	O	-0.267
9	H	0.152
10	H	0.136
11	H	0.137
12	H	0.136
13	H	0.146

	x	y	z	Total
	1.132	-3.443	0.000	3.624
CHELPG
AIM
ESP

	x	y	z
x	12.473	-1.723	0.000
y	-1.723	15.282	0.000
z	0.000	0.000	4.663

<r²>	248.769
(<r²>)^1/2	15.772

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)