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	hartrees
Energy at 0K	-359.533146
Energy at 298.15K
HF Energy	-359.533146
Nuclear repulsion energy	322.497788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3126	4.78
2	A'	3230	3116	6.34
3	A'	3218	3105	7.29
4	A'	3211	3098	6.30
5	A'	3199	3087	0.45
6	A'	1626	1569	7.36
7	A'	1618	1561	8.47
8	A'	1530	1476	5.74
9	A'	1514	1461	13.68
10	A'	1381	1333	3.37
11	A'	1344	1297	9.65
12	A'	1320	1273	64.66
13	A'	1229	1186	0.50
14	A'	1226	1183	0.37
15	A'	1114	1074	66.01
16	A'	1107	1068	68.71
17	A'	1050	1013	15.17
18	A'	1032	996	0.77
19	A'	804	776	37.27
20	A'	677	653	13.42
21	A'	651	629	0.15
22	A'	452	436	0.64
23	A'	262	253	2.65
24	A"	1073	1036	2.29
25	A"	1048	1011	0.00
26	A"	1004	969	6.33
27	A"	897	865	0.00
28	A"	812	784	42.17
29	A"	732	706	50.47
30	A"	498	480	3.40
31	A"	438	422	0.02
32	A"	259	250	0.11
33	A"	137	132	0.06

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	-1.024	-0.348
C3	-0.704	-1.699
C4	0.642	-2.097
C5	1.664	-1.143
C6	1.340	0.213
N7	-0.248	2.038
O8	-1.491	2.325
H9	-2.043	0.015
H10	-1.489	-2.446
H11	0.890	-3.152
H12	2.700	-1.456
H13	2.103	0.982

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3990	2.4096	2.7770	2.4128	1.3962	1.4542	2.2764	2.1263	3.3952	3.8607	3.3969	2.1367
C2	1.3990		1.3884	2.4148	2.8023	2.4298	2.5093	2.7138	1.0816	2.1489	3.3944	3.8853	3.3981
C3	2.4096	1.3884		1.4031	2.4321	2.7994	3.7651	4.1006	2.1750	1.0834	2.1565	3.4129	3.8817
C4	2.7770	2.4148	1.4031		1.3981	2.4133	4.2294	4.9093	3.4153	2.1588	1.0838	2.1560	3.4076
C5	2.4128	2.8023	2.4321	1.3981		1.3939	3.7108	4.6879	3.8827	3.4112	2.1528	1.0830	2.1691
C6	1.3962	2.4298	2.7994	2.4133	1.3939		2.4190	3.5321	3.3886	3.8828	3.3949	2.1532	1.0828
N7	1.4542	2.5093	3.7651	4.2294	3.7108	2.4190		1.2760	2.7045	4.6529	5.3130	4.5716	2.5777
O8	2.2764	2.7138	4.1006	4.9093	4.6879	3.5321	1.2760		2.3750	4.7713	5.9720	5.6449	3.8374
H9	2.1263	1.0816	2.1750	3.4153	3.8827	3.3886	2.7045	2.3750		2.5228	4.3160	4.9657	4.2571
H10	3.3952	2.1489	1.0834	2.1588	3.4112	3.8828	4.6529	4.7713	2.5228		2.4811	4.3044	4.9651
H11	3.8607	3.3944	2.1565	1.0838	2.1528	3.3949	5.3130	5.9720	4.3160	2.4811		2.4802	4.3075
H12	3.3969	3.8853	3.4129	2.1560	1.0830	2.1532	4.5716	5.6449	4.9657	4.3044	2.4802		2.5095
H13	2.1367	3.3981	3.8817	3.4076	2.1691	1.0828	2.5777	3.8374	4.2571	4.9651	4.3075	2.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.636	C1	C2	H9	117.424
C1	C6	C5	119.714	C1	C6	H13	118.516
C1	N7	O8	112.812	C2	C1	C6	120.745
C2	C1	N7	123.141	C2	C3	C4	119.774
C2	C3	H10	120.271	C3	C2	H9	122.940
C3	C4	C5	120.509	C3	C4	H11	119.706
C4	C3	H10	119.955	C4	C5	C6	119.621
C4	C5	H12	120.139	C5	C4	H11	119.785
C5	C6	H13	121.770	C6	C1	N7	116.114
C6	C5	H12	120.239

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/3-21G

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	0.163
2	C	-0.151
3	C	-0.192
4	C	-0.167
5	C	-0.191
6	C	-0.143
7	N	-0.096
8	O	-0.268
9	H	0.219
10	H	0.203
11	H	0.204
12	H	0.203
13	H	0.217

	x	y	z
x	11.614	-1.809	0.000
y	-1.809	13.573	0.000
z	0.000	0.000	2.735

<r²>	250.838
(<r²>)^1/2	15.838

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)