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	hartrees
Energy at 0K	-361.324180
Energy at 298.15K
HF Energy	-360.885129
Nuclear repulsion energy	324.206595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3228	5.51
2	A'	3223	3223	9.04
3	A'	3213	3213	8.73
4	A'	3206	3206	6.56
5	A'	3195	3195	0.48
6	A'	1646	1646	1.32
7	A'	1643	1643	0.65
8	A'	1555	1555	114.69
9	A'	1503	1503	11.14
10	A'	1482	1482	49.87
11	A'	1382	1382	13.80
12	A'	1339	1339	8.12
13	A'	1201	1201	17.35
14	A'	1186	1186	0.95
15	A'	1137	1137	130.68
16	A'	1097	1097	5.86
17	A'	1039	1039	3.96
18	A'	1015	1015	1.29
19	A'	835	835	34.76
20	A'	683	683	8.61
21	A'	624	624	0.08
22	A'	447	447	1.02
23	A'	261	261	2.13
24	A"	992	992	0.10
25	A"	979	979	0.03
26	A"	955	955	3.93
27	A"	866	866	0.00
28	A"	769	769	71.88
29	A"	661	661	13.06
30	A"	468	468	2.49
31	A"	415	415	0.00
32	A"	245	245	0.12
33	A"	112	112	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.052	-0.325
C3	-0.758	-1.682
C4	0.575	-2.111
C5	1.619	-1.186
C6	1.330	0.177
N7	-0.193	2.028
O8	-1.358	2.389
H9	-2.069	0.045
H10	-1.559	-2.411
H11	0.797	-3.172
H12	2.648	-1.525
H13	2.108	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3989	2.4013	2.7683	2.4083	1.3948	1.4441	2.2483	2.1416	3.3879	3.8519	3.3932	2.1347
C2	1.3989		1.3882	2.4164	2.8068	2.4347	2.5051	2.7311	1.0823	2.1467	3.3945	3.8898	3.4010
C3	2.4013	1.3882		1.4008	2.4287	2.7956	3.7525	4.1146	2.1682	1.0834	2.1536	3.4094	3.8783
C4	2.7683	2.4164	1.4008		1.3951	2.4093	4.2097	4.8976	3.4122	2.1555	1.0837	2.1536	3.4061
C5	2.4083	2.8068	2.4287	1.3951		1.3931	3.6894	4.6520	3.8887	3.4066	2.1498	1.0830	2.1720
C6	1.3948	2.4347	2.7956	2.4093	1.3931		2.3969	3.4809	3.4020	3.8789	3.3911	2.1527	1.0833
N7	1.4441	2.5051	3.7525	4.2097	3.6894	2.3969		1.2194	2.7301	4.6445	5.2932	4.5492	2.5496
O8	2.2483	2.7311	4.1146	4.8976	4.6520	3.4809	1.2194		2.4496	4.8042	5.9635	5.6004	3.7604
H9	2.1416	1.0823	2.1682	3.4122	3.8887	3.4020	2.7301	2.4496		2.5085	4.3085	4.9716	4.2706
H10	3.3879	2.1467	1.0834	2.1555	3.4066	3.8789	4.6445	4.8042	2.5085		2.4757	4.2991	4.9616
H11	3.8519	3.3945	2.1536	1.0837	2.1498	3.3911	5.2932	5.9635	4.3085	2.4757		2.4773	4.3070
H12	3.3932	3.8898	3.4094	2.1536	1.0830	2.1527	4.5492	5.6004	4.9716	4.2991	2.4773		2.5144
H13	2.1347	3.4010	3.8783	3.4061	2.1720	1.0833	2.5496	3.7604	4.2706	4.9616	4.3070	2.5144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.987	C1	C2	H9	118.783
C1	C6	C5	119.501	C1	C6	H13	118.414
C1	N7	O8	114.892	C2	C1	C6	121.264
C2	C1	N7	123.548	C2	C3	C4	120.081
C2	C3	H10	120.078	C3	C2	H9	122.230
C3	C4	C5	120.603	C3	C4	H11	119.634
C4	C3	H10	119.841	C4	C5	C6	119.564
C4	C5	H12	120.171	C5	C4	H11	119.763
C5	C6	H13	122.085	C6	C1	N7	115.189
C6	C5	H12	120.264

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)