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	hartrees
Energy at 0K	-361.195252
Energy at 298.15K
HF Energy	-360.807294
Nuclear repulsion energy	323.963148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3258	4.66
2	A'	3251	3251	9.93
3	A'	3241	3241	10.02
4	A'	3235	3235	6.95
5	A'	3223	3223	0.51
6	A'	1663	1663	2.32
7	A'	1660	1660	2.44
8	A'	1560	1560	86.30
9	A'	1519	1519	13.23
10	A'	1494	1494	66.64
11	A'	1403	1403	14.29
12	A'	1350	1350	8.10
13	A'	1213	1213	18.92
14	A'	1199	1199	0.76
15	A'	1152	1152	131.21
16	A'	1108	1108	4.43
17	A'	1048	1048	2.83
18	A'	1021	1021	1.10
19	A'	840	840	29.83
20	A'	682	682	9.30
21	A'	626	626	0.06
22	A'	450	450	0.70
23	A'	261	261	2.35
24	A"	986	986	0.04
25	A"	982	982	0.02
26	A"	951	951	3.25
27	A"	869	869	0.00
28	A"	770	770	61.13
29	A"	663	663	6.84
30	A"	469	469	0.94
31	A"	417	417	0.00
32	A"	249	249	0.36
33	A"	115	115	0.14

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.051	-0.326
C3	-0.753	-1.683
C4	0.583	-2.108
C5	1.625	-1.180
C6	1.333	0.183
N7	-0.196	2.026
O8	-1.375	2.380
H9	-2.069	0.042
H10	-1.551	-2.414
H11	0.807	-3.168
H12	2.654	-1.517
H13	2.111	0.936

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4002	2.4018	2.7684	2.4088	1.3963	1.4409	2.2502	2.1421	3.3885	3.8518	3.3939	2.1377
C2	1.4002		1.3886	2.4175	2.8091	2.4381	2.5030	2.7253	1.0820	2.1468	3.3952	3.8918	3.4050
C3	2.4018	1.3886		1.4014	2.4301	2.7979	3.7499	4.1094	2.1695	1.0831	2.1537	3.4103	3.8804
C4	2.7684	2.4175	1.4014		1.3958	2.4105	4.2067	4.8960	3.4137	2.1555	1.0834	2.1537	3.4065
C5	2.4088	2.8091	2.4301	1.3958		1.3934	3.6868	4.6549	3.8905	3.4075	2.1500	1.0827	2.1712
C6	1.3963	2.4381	2.7979	2.4105	1.3934		2.3949	3.4871	3.4046	3.8810	3.3918	2.1527	1.0830
N7	1.4409	2.5030	3.7499	4.2067	3.6868	2.3949		1.2309	2.7280	4.6424	5.2898	4.5470	2.5511
O8	2.2502	2.7253	4.1094	4.8960	4.6549	3.4871	1.2309		2.4380	4.7971	5.9612	5.6050	3.7727
H9	2.1421	1.0820	2.1695	3.4137	3.8905	3.4046	2.7280	2.4380		2.5105	4.3098	4.9732	4.2740
H10	3.3885	2.1468	1.0831	2.1555	3.4075	3.8810	4.6424	4.7971	2.5105		2.4754	4.2994	4.9635
H11	3.8518	3.3952	2.1537	1.0834	2.1500	3.3918	5.2898	5.9612	4.3098	2.4754		2.4771	4.3066
H12	3.3939	3.8918	3.4103	2.1537	1.0827	2.1527	4.5470	5.6050	4.9732	4.2994	2.4771		2.5130
H13	2.1377	3.4050	3.8804	3.4065	2.1712	1.0830	2.5511	3.7727	4.2740	4.9635	4.3066	2.5130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.910	C1	C2	H9	118.742
C1	C6	C5	119.414	C1	C6	H13	118.579
C1	N7	O8	114.512	C2	C1	C6	121.346
C2	C1	N7	123.520	C2	C3	C4	120.105
C2	C3	H10	120.079	C3	C2	H9	122.348
C3	C4	C5	120.633	C3	C4	H11	119.621
C4	C3	H10	119.816	C4	C5	C6	119.593
C4	C5	H12	120.149	C5	C4	H11	119.746
C5	C6	H13	122.008	C6	C1	N7	115.135
C6	C5	H12	120.258

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULL/6-31G**

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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)