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	hartrees
Energy at 0K	-361.554319
Energy at 298.15K
HF Energy	-361.554319
Nuclear repulsion energy	321.828152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3116	13.69
2	A'	3122	3114	8.74
3	A'	3113	3105	7.13
4	A'	3106	3098	6.97
5	A'	3096	3088	0.93
6	A'	1573	1569	2.45
7	A'	1565	1561	0.08
8	A'	1484	1480	84.52
9	A'	1453	1450	11.52
10	A'	1412	1408	126.40
11	A'	1327	1324	13.83
12	A'	1305	1301	12.49
13	A'	1167	1164	2.09
14	A'	1162	1159	1.19
15	A'	1070	1068	40.71
16	A'	1061	1058	131.75
17	A'	1006	1004	13.28
18	A'	989	986	7.22
19	A'	793	791	52.14
20	A'	664	663	8.26
21	A'	611	610	0.32
22	A'	430	429	2.10
23	A'	249	248	1.81
24	A"	959	957	0.29
25	A"	954	952	0.03
26	A"	924	922	2.80
27	A"	836	834	0.00
28	A"	748	746	63.19
29	A"	642	640	17.84
30	A"	451	449	1.69
31	A"	402	401	0.00
32	A"	233	232	0.39
33	A"	112	112	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.061	-0.329
C3	-0.771	-1.692
C4	0.568	-2.129
C5	1.621	-1.203
C6	1.337	0.166
N7	-0.180	2.043
O8	-1.352	2.431
H9	-2.085	0.044
H10	-1.578	-2.423
H11	0.786	-3.196
H12	2.654	-1.550
H13	2.126	0.918

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4084	2.4149	2.7841	2.4224	1.4050	1.4569	2.2780	2.1565	3.4077	3.8737	3.4133	2.1501
C2	1.4084		1.3934	2.4279	2.8216	2.4494	2.5300	2.7746	1.0889	2.1573	3.4111	3.9106	3.4227
C3	2.4149	1.3934		1.4086	2.4418	2.8103	3.7807	4.1629	2.1767	1.0896	2.1653	3.4277	3.8992
C4	2.7841	2.4279	1.4086		1.4022	2.4205	4.2377	4.9469	3.4289	2.1667	1.0897	2.1644	3.4221
C5	2.4224	2.8216	2.4418	1.4022		1.3985	3.7118	4.6947	3.9101	3.4247	2.1613	1.0891	2.1804
C6	1.4050	2.4494	2.8103	2.4205	1.3985		2.4129	3.5153	3.4241	3.8999	3.4076	2.1629	1.0895
N7	1.4569	2.5300	3.7807	4.2377	3.7118	2.4129		1.2343	2.7608	4.6798	5.3272	4.5754	2.5652
O8	2.2780	2.7746	4.1629	4.9469	4.6947	3.5153	1.2343		2.4965	4.8592	6.0192	5.6467	3.7921
H9	2.1565	1.0889	2.1767	3.4289	3.9101	3.4241	2.7608	2.4965		2.5187	4.3290	4.9991	4.3002
H10	3.4077	2.1573	1.0896	2.1667	3.4247	3.8999	4.6798	4.8592	2.5187		2.4876	4.3214	4.9888
H11	3.8737	3.4111	2.1653	1.0897	2.1613	3.4076	5.3272	6.0192	4.3290	2.4876		2.4898	4.3272
H12	3.4133	3.9106	3.4277	2.1644	1.0891	2.1629	4.5754	5.6467	4.9991	4.3214	2.4898		2.5239
H13	2.1501	3.4227	3.8992	3.4221	2.1804	1.0895	2.5652	3.7921	4.3002	4.9888	4.3272	2.5239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.062	C1	C2	H9	118.880
C1	C6	C5	119.555	C1	C6	H13	118.522
C1	N7	O8	115.406	C2	C1	C6	121.067
C2	C1	N7	124.006	C2	C3	C4	120.104
C2	C3	H10	120.150	C3	C2	H9	122.058
C3	C4	C5	120.614	C3	C4	H11	119.609
C4	C3	H10	119.745	C4	C5	C6	119.598
C4	C5	H12	120.115	C5	C4	H11	119.778
C5	C6	H13	121.923	C6	C1	N7	114.927
C6	C5	H12	120.288

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: BLYP/TZVP

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	-0.152
2	C	-0.079
3	C	-0.064
4	C	-0.095
5	C	-0.060
6	C	-0.099
7	N	0.134
8	O	-0.160
9	H	0.119
10	H	0.117
11	H	0.117
12	H	0.116
13	H	0.107

	x	y	z	Total
	1.214	-3.911	0.000	4.095
CHELPG
AIM
ESP

	x	y	z
x	13.626	-1.927	0.000
y	-1.927	16.923	0.000
z	0.000	0.000	6.088

<r²>	253.791
(<r²>)^1/2	15.931

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)