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	hartrees
Energy at 0K	-361.484291
Energy at 298.15K
HF Energy	-361.484291
Nuclear repulsion energy	325.033340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3091	8.19
2	A'	3207	3088	7.46
3	A'	3197	3079	6.70
4	A'	3190	3072	5.54
5	A'	3179	3062	0.55
6	A'	1672	1610	36.22
7	A'	1651	1590	2.74
8	A'	1609	1549	171.17
9	A'	1501	1445	6.57
10	A'	1486	1431	26.77
11	A'	1382	1331	14.07
12	A'	1330	1281	6.63
13	A'	1197	1153	23.59
14	A'	1181	1137	1.22
15	A'	1132	1090	132.83
16	A'	1095	1054	7.65
17	A'	1039	1001	5.41
18	A'	1016	978	1.00
19	A'	837	806	36.11
20	A'	685	660	8.98
21	A'	621	598	0.07
22	A'	447	430	0.99
23	A'	257	247	2.32
24	A"	1023	985	0.25
25	A"	1009	972	0.02
26	A"	970	934	4.38
27	A"	870	838	0.00
28	A"	782	753	56.80
29	A"	699	674	31.14
30	A"	474	456	2.87
31	A"	418	402	0.00
32	A"	246	237	0.12
33	A"	115	111	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.051	-0.323
C3	-0.761	-1.677
C4	0.569	-2.107
C5	1.613	-1.186
C6	1.327	0.174
N7	-0.192	2.023
O8	-1.344	2.387
H9	-2.068	0.052
H10	-1.564	-2.406
H11	0.789	-3.169
H12	2.642	-1.528
H13	2.107	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3964	2.3966	2.7617	2.4034	1.3925	1.4404	2.2395	2.1388	3.3850	3.8468	3.3899	2.1333
C2	1.3964		1.3842	2.4095	2.8004	2.4297	2.4993	2.7265	1.0842	2.1450	3.3890	3.8848	3.3973
C3	2.3966	1.3842		1.3979	2.4243	2.7900	3.7437	4.1057	2.1673	1.0849	2.1518	3.4062	3.8742
C4	2.7617	2.4095	1.3979		1.3919	2.4030	4.1994	4.8842	3.4082	2.1542	1.0852	2.1519	3.4017
C5	2.4034	2.8004	2.4243	1.3919		1.3894	3.6818	4.6380	3.8840	3.4034	2.1477	1.0844	2.1703
C6	1.3925	2.4297	2.7900	2.4030	1.3894		2.3931	3.4689	3.3977	3.8748	3.3860	2.1508	1.0849
N7	1.4404	2.4993	3.7437	4.1994	3.6818	2.3931		1.2085	2.7222	4.6374	5.2844	4.5434	2.5467
O8	2.2395	2.7265	4.1057	4.8842	4.6380	3.4689	1.2085		2.4455	4.7986	5.9519	5.5873	3.7472
H9	2.1388	1.0842	2.1673	3.4082	3.8840	3.3977	2.7222	2.4455		2.5091	4.3058	4.9684	4.2667
H10	3.3850	2.1450	1.0849	2.1542	3.4034	3.8748	4.6374	4.7986	2.5091		2.4737	4.2967	4.9591
H11	3.8468	3.3890	2.1518	1.0852	2.1477	3.3860	5.2844	5.9519	4.3058	2.4737		2.4751	4.3036
H12	3.3899	3.8848	3.4062	2.1519	1.0844	2.1508	4.5434	5.5873	4.9684	4.2967	2.4751		2.5132
H13	2.1333	3.3973	3.8742	3.4017	2.1703	1.0849	2.5467	3.7472	4.2667	4.9591	4.3036	2.5132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.061	C1	C2	H9	118.594
C1	C6	C5	119.522	C1	C6	H13	118.354
C1	N7	O8	115.166	C2	C1	C6	121.193
C2	C1	N7	123.527	C2	C3	C4	120.011
C2	C3	H10	120.145	C3	C2	H9	122.345
C3	C4	C5	120.679	C3	C4	H11	119.596
C4	C3	H10	119.844	C4	C5	C6	119.533
C4	C5	H12	120.179	C5	C4	H11	119.725
C5	C6	H13	122.123	C6	C1	N7	115.280
C6	C5	H12	120.287

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3PW91/6-311G**

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	-0.041
2	C	0.001
3	C	-0.111
4	C	-0.079
5	C	-0.106
6	C	-0.026
7	N	-0.033
8	O	-0.213
9	H	0.130
10	H	0.119
11	H	0.118
12	H	0.117
13	H	0.122

	x	y	z	Total
	1.140	-3.543	0.000	3.722
CHELPG
AIM
ESP

	x	y	z
x	12.599	-1.665	0.000
y	-1.665	15.080	0.000
z	0.000	0.000	4.704

<r²>	248.374
(<r²>)^1/2	15.760

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)