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	hartrees
Energy at 0K	-361.145328
Energy at 298.15K
HF Energy	-361.145328
Nuclear repulsion energy	324.727774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3098	7.74
2	A'	3239	3094	5.85
3	A'	3229	3085	5.25
4	A'	3223	3079	4.28
5	A'	3213	3069	0.47
6	A'	1694	1619	54.59
7	A'	1670	1595	3.70
8	A'	1630	1558	187.16
9	A'	1513	1445	8.68
10	A'	1498	1431	25.28
11	A'	1406	1343	16.30
12	A'	1334	1275	6.55
13	A'	1211	1156	46.58
14	A'	1186	1133	1.51
15	A'	1151	1100	126.20
16	A'	1104	1054	5.81
17	A'	1047	1000	6.21
18	A'	1019	974	0.73
19	A'	846	809	31.86
20	A'	685	654	10.61
21	A'	620	593	0.08
22	A'	452	432	0.73
23	A'	258	247	2.03
24	A"	1020	974	0.02
25	A"	1005	960	0.01
26	A"	962	919	4.36
27	A"	866	827	0.01
28	A"	775	740	74.37
29	A"	689	658	24.30
30	A"	470	449	3.08
31	A"	418	400	0.00
32	A"	250	239	0.22
33	A"	114	109	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.056	-0.320
C3	-0.766	-1.676
C4	0.566	-2.109
C5	1.613	-1.188
C6	1.329	0.174
N7	-0.185	2.020
O8	-1.340	2.390
H9	-2.076	0.052
H10	-1.570	-2.405
H11	0.784	-3.173
H12	2.643	-1.533
H13	2.115	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3990	2.3987	2.7645	2.4063	1.3950	1.4344	2.2382	2.1467	3.3885	3.8509	3.3944	2.1399
C2	1.3990		1.3867	2.4147	2.8070	2.4363	2.4968	2.7250	1.0857	2.1477	3.3950	3.8927	3.4066
C3	2.3987	1.3867		1.4001	2.4281	2.7949	3.7410	4.1064	2.1687	1.0862	2.1546	3.4111	3.8808
C4	2.7645	2.4147	1.4001		1.3940	2.4071	4.1961	4.8858	3.4131	2.1569	1.0865	2.1548	3.4060
C5	2.4063	2.8070	2.4281	1.3940		1.3918	3.6776	4.6395	3.8922	3.4081	2.1508	1.0857	2.1721
C6	1.3950	2.4363	2.7949	2.4071	1.3918		2.3872	3.4691	3.4078	3.8811	3.3914	2.1540	1.0864
N7	1.4344	2.4968	3.7410	4.1961	3.6776	2.3872		1.2129	2.7294	4.6369	5.2824	4.5407	2.5469
O8	2.2382	2.7250	4.1064	4.8858	4.6395	3.4691	1.2129		2.4515	4.8011	5.9548	5.5904	3.7523
H9	2.1467	1.0857	2.1687	3.4131	3.8922	3.4078	2.7294	2.4515		2.5088	4.3106	4.9779	4.2809
H10	3.3885	2.1477	1.0862	2.1569	3.4081	3.8811	4.6369	4.8011	2.5088		2.4764	4.3023	4.9669
H11	3.8509	3.3950	2.1546	1.0865	2.1508	3.3914	5.2824	5.9548	4.3106	2.4764		2.4786	4.3086
H12	3.3944	3.8927	3.4111	2.1548	1.0857	2.1540	4.5407	5.5904	4.9779	4.3023	2.4786		2.5142
H13	2.1399	3.4066	3.8808	3.4060	2.1721	1.0864	2.5469	3.7523	4.2809	4.9669	4.3086	2.5142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.870	C1	C2	H9	118.993
C1	C6	C5	119.414	C1	C6	H13	118.635
C1	N7	O8	115.192	C2	C1	C6	121.374
C2	C1	N7	123.564	C2	C3	C4	120.103
C2	C3	H10	120.086	C3	C2	H9	122.137
C3	C4	C5	120.686	C3	C4	H11	119.576
C4	C3	H10	119.810	C4	C5	C6	119.552
C4	C5	H12	120.171	C5	C4	H11	119.738
C5	C6	H13	121.951	C6	C1	N7	115.062
C6	C5	H12	120.277

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/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	-0.654
2	C	0.471
3	C	-0.361
4	C	-0.024
5	C	-0.219
6	C	0.071
7	N	-0.178
8	O	0.001
9	H	0.191
10	H	0.173
11	H	0.170
12	H	0.173
13	H	0.185

	x	y	z	Total
	1.177	-3.769	0.000	3.948
CHELPG
AIM
ESP

	x	y	z
x	13.319	-1.745	0.000
y	-1.745	16.138	0.000
z	0.000	0.000	6.371

<r²>	248.989
(<r²>)^1/2	15.779

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)