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	hartrees
Energy at 0K	-361.563099
Energy at 298.15K
HF Energy	-361.563099
Nuclear repulsion energy	324.550531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3100	4.96
2	A'	3206	3093	9.83
3	A'	3195	3084	9.53
4	A'	3188	3077	7.40
5	A'	3176	3065	0.57
6	A'	1651	1594	23.71
7	A'	1634	1577	2.69
8	A'	1590	1534	158.01
9	A'	1498	1446	7.22
10	A'	1482	1430	27.92
11	A'	1362	1314	12.44
12	A'	1330	1284	6.48
13	A'	1197	1155	15.30
14	A'	1183	1142	0.73
15	A'	1129	1089	134.78
16	A'	1094	1056	5.09
17	A'	1036	1000	3.49
18	A'	1015	979	0.98
19	A'	832	803	33.02
20	A'	682	658	8.33
21	A'	620	599	0.08
22	A'	446	431	0.86
23	A'	258	249	2.16
24	A"	1014	978	0.74
25	A"	988	953	0.07
26	A"	967	934	3.07
27	A"	879	848	0.00
28	A"	792	764	39.54
29	A"	704	679	17.34
30	A"	481	464	0.76
31	A"	421	406	0.00
32	A"	250	241	0.45
33	A"	118	114	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.051	-0.325
C3	-0.758	-1.680
C4	0.575	-2.108
C5	1.618	-1.184
C6	1.330	0.177
N7	-0.195	2.026
O8	-1.355	2.386
H9	-2.068	0.049
H10	-1.559	-2.411
H11	0.796	-3.170
H12	2.648	-1.525
H13	2.110	0.930

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3987	2.4000	2.7656	2.4066	1.3945	1.4416	2.2440	2.1397	3.3884	3.8507	3.3930	2.1358
C2	1.3987		1.3858	2.4127	2.8041	2.4332	2.5021	2.7282	1.0836	2.1465	3.3920	3.8885	3.4012
C3	2.4000	1.3858		1.3997	2.4273	2.7937	3.7480	4.1093	2.1691	1.0848	2.1532	3.4091	3.8777
C4	2.7656	2.4127	1.3997		1.3937	2.4062	4.2046	4.8906	3.4112	2.1556	1.0851	2.1535	3.4040
C5	2.4066	2.8041	2.4273	1.3937		1.3910	3.6864	4.6459	3.8871	3.4063	2.1496	1.0844	2.1707
C6	1.3945	2.4332	2.7937	2.4062	1.3910		2.3964	3.4768	3.4002	3.8785	3.3892	2.1523	1.0846
N7	1.4416	2.5021	3.7480	4.2046	3.6864	2.3964		1.2147	2.7233	4.6416	5.2896	4.5482	2.5518
O8	2.2440	2.7282	4.1093	4.8906	4.6459	3.4768	1.2147		2.4434	4.8011	5.9580	5.5959	3.7582
H9	2.1397	1.0836	2.1691	3.4112	3.8871	3.4002	2.7233	2.4434		2.5117	4.3089	4.9714	4.2699
H10	3.3884	2.1465	1.0848	2.1556	3.4063	3.8785	4.6416	4.8011	2.5117		2.4750	4.2995	4.9625
H11	3.8507	3.3920	2.1532	1.0851	2.1496	3.3892	5.2896	5.9580	4.3089	2.4750		2.4771	4.3058
H12	3.3930	3.8885	3.4091	2.1535	1.0844	2.1523	4.5482	5.5959	4.9714	4.2995	2.4771		2.5132
H13	2.1358	3.4012	3.8777	3.4040	2.1707	1.0846	2.5518	3.7582	4.2699	4.9625	4.3058	2.5132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.055	C1	C2	H9	118.523
C1	C6	C5	119.526	C1	C6	H13	118.443
C1	N7	O8	115.027	C2	C1	C6	121.175
C2	C1	N7	123.497	C2	C3	C4	120.027
C2	C3	H10	120.146	C3	C2	H9	122.421
C3	C4	C5	120.670	C3	C4	H11	119.584
C4	C3	H10	119.827	C4	C5	C6	119.547
C4	C5	H12	120.170	C5	C4	H11	119.746
C5	C6	H13	122.031	C6	C1	N7	115.328
C6	C5	H12	120.283

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/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	0.309
2	C	-0.164
3	C	-0.094
4	C	-0.097
5	C	-0.100
6	C	-0.134
7	N	-0.064
8	O	-0.234
9	H	0.126
10	H	0.111
11	H	0.112
12	H	0.111
13	H	0.119

	x	y	z	Total
	1.116	-3.429	0.000	3.606
CHELPG
AIM
ESP

	x	y	z
x	12.353	-1.683	0.000
y	-1.683	15.075	0.000
z	0.000	0.000	4.600

<r²>	248.634
(<r²>)^1/2	15.768

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)