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	hartrees
Energy at 0K	-361.428561
Energy at 298.15K
HF Energy	-360.928500
Nuclear repulsion energy	325.224383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3094	7.75
2	A'	3220	3089	5.46
3	A'	3209	3079	5.15
4	A'	3201	3071	4.81
5	A'	3188	3058	0.37
6	A'	1639	1573	1.60
7	A'	1636	1570	1.57
8	A'	1540	1478	90.67
9	A'	1500	1439	13.41
10	A'	1474	1414	92.59
11	A'	1384	1328	16.24
12	A'	1336	1282	9.79
13	A'	1202	1153	21.71
14	A'	1183	1135	1.40
15	A'	1138	1092	145.12
16	A'	1098	1054	4.18
17	A'	1040	998	6.94
18	A'	1022	981	1.75
19	A'	835	801	37.52
20	A'	679	652	9.63
21	A'	621	595	0.13
22	A'	448	430	1.11
23	A'	259	248	1.78
24	A"	1021	980	0.03
25	A"	1008	967	0.02
26	A"	970	930	4.12
27	A"	874	838	0.01
28	A"	784	752	66.80
29	A"	680	652	15.87
30	A"	474	454	2.29
31	A"	417	400	0.00
32	A"	249	239	0.37
33	A"	107	103	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.052	-0.322
C3	-0.760	-1.674
C4	0.568	-2.105
C5	1.611	-1.186
C6	1.325	0.173
N7	-0.185	2.018
O8	-1.345	2.391
H9	-2.067	0.042
H10	-1.559	-2.401
H11	0.786	-3.163
H12	2.634	-1.527
H13	2.105	0.920

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3947	2.3919	2.7581	2.4000	1.3906	1.4363	2.2448	2.1395	3.3757	3.8380	3.3818	2.1304
C2	1.3947		1.3831	2.4089	2.7987	2.4282	2.4956	2.7289	1.0789	2.1392	3.3833	3.8779	3.3926
C3	2.3919	1.3831		1.3963	2.4202	2.7858	3.7367	4.1069	2.1575	1.0797	2.1463	3.3974	3.8651
C4	2.7581	2.4089	1.3963		1.3899	2.4007	4.1915	4.8862	3.3995	2.1474	1.0799	2.1455	3.3932
C5	2.4000	2.7987	2.4202	1.3899		1.3882	3.6726	4.6397	3.8772	3.3941	2.1422	1.0792	2.1629
C6	1.3906	2.4282	2.7858	2.4007	1.3882		2.3846	3.4714	3.3952	3.8654	3.3792	2.1454	1.0798
N7	1.4363	2.4956	3.7367	4.1915	3.6726	2.3846		1.2184	2.7288	4.6272	5.2712	4.5295	2.5401
O8	2.2448	2.7289	4.1069	4.8862	4.6397	3.4714	1.2184		2.4572	4.7961	5.9486	5.5843	3.7509
H9	2.1395	1.0789	2.1575	3.3995	3.8772	3.3952	2.7288	2.4572		2.4950	4.2911	4.9564	4.2638
H10	3.3757	2.1392	1.0797	2.1474	3.3941	3.8654	4.6272	4.7961	2.4950		2.4657	4.2831	4.9447
H11	3.8380	3.3833	2.1463	1.0799	2.1422	3.3792	5.2712	5.9486	4.2911	2.4657		2.4683	4.2906
H12	3.3818	3.8779	3.3974	2.1455	1.0792	2.1454	4.5295	5.5843	4.9564	4.2831	2.4683		2.5033
H13	2.1304	3.3926	3.8651	3.3932	2.1629	1.0798	2.5401	3.7509	4.2638	4.9447	4.2906	2.5033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.876	C1	C2	H9	119.207
C1	C6	C5	119.459	C1	C6	H13	118.628
C1	N7	O8	115.221	C2	C1	C6	121.335
C2	C1	N7	123.647	C2	C3	C4	120.157
C2	C3	H10	120.099	C3	C2	H9	121.918
C3	C4	C5	120.601	C3	C4	H11	119.620
C4	C3	H10	119.745	C4	C5	C6	119.572
C4	C5	H12	120.146	C5	C4	H11	119.779
C5	C6	H13	121.913	C6	C1	N7	115.018
C6	C5	H12	120.282

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)