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	hartrees
Energy at 0K	-359.053762
Energy at 298.15K
HF Energy	-358.782909
Nuclear repulsion energy	321.629812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3099	4.19
2	A'	3243	3088	6.48
3	A'	3232	3077	7.17
4	A'	3225	3070	5.19
5	A'	3213	3059	0.35
6	A'	1622	1544	2.57
7	A'	1614	1537	13.97
8	A'	1532	1459	3.61
9	A'	1516	1443	12.09
10	A'	1383	1317	2.53
11	A'	1341	1277	8.98
12	A'	1236	1177	0.68
13	A'	1233	1174	1.29
14	A'	1219	1160	16.30
15	A'	1113	1060	62.14
16	A'	1108	1055	58.48
17	A'	1052	1001	16.58
18	A'	1029	980	1.01
19	A'	798	760	34.14
20	A'	671	638	13.15
21	A'	653	622	0.05
22	A'	449	428	0.71
23	A'	264	251	2.46
24	A"	1045	995	2.21
25	A"	1025	975	0.16
26	A"	989	942	6.50
27	A"	894	851	0.01
28	A"	802	764	55.97
29	A"	725	690	40.50
30	A"	494	471	3.55
31	A"	436	415	0.02
32	A"	256	244	0.13
33	A"	133	126	0.02

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	-1.021	-0.353
C3	-0.692	-1.705
C4	0.657	-2.096
C5	1.674	-1.135
C6	1.343	0.222
N7	-0.256	2.044
O8	-1.524	2.315
H9	-2.042	0.002
H10	-1.473	-2.455
H11	0.911	-3.149
H12	2.712	-1.441
H13	2.103	0.993

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3994	2.4108	2.7795	2.4142	1.3966	1.4618	2.2906	2.1288	3.3953	3.8624	3.3974	2.1387
C2	1.3994		1.3915	2.4196	2.8063	2.4329	2.5154	2.7145	1.0807	2.1502	3.3986	3.8885	3.4014
C3	2.4108	1.3915		1.4046	2.4341	2.8029	3.7738	4.1048	2.1758	1.0826	2.1575	3.4144	3.8847
C4	2.7795	2.4196	1.4046		1.3999	2.4179	4.2394	4.9206	3.4182	2.1596	1.0829	2.1571	3.4109
C5	2.4142	2.8063	2.4341	1.3999		1.3968	3.7188	4.7039	3.8860	3.4128	2.1541	1.0822	2.1703
C6	1.3966	2.4329	2.8029	2.4179	1.3968		2.4240	3.5494	3.3921	3.8854	3.3988	2.1546	1.0823
N7	1.4618	2.5154	3.7738	4.2394	3.7188	2.4240		1.2962	2.7124	4.6601	5.3222	4.5780	2.5828
O8	2.2906	2.7145	4.1048	4.9206	4.7039	3.5494	1.2962		2.3702	4.7698	5.9816	5.6616	3.8604
H9	2.1288	1.0807	2.1758	3.4182	3.8860	3.3921	2.7124	2.3702		2.5217	4.3180	4.9682	4.2617
H10	3.3953	2.1502	1.0826	2.1596	3.4128	3.8854	4.6601	4.7698	2.5217		2.4827	4.3059	4.9672
H11	3.8624	3.3986	2.1575	1.0829	2.1541	3.3988	5.3222	5.9816	4.3180	2.4827		2.4819	4.3100
H12	3.3974	3.8885	3.4144	2.1571	1.0822	2.1546	4.5780	5.6616	4.9682	4.3059	2.4819		2.5094
H13	2.1387	3.4014	3.8847	3.4109	2.1703	1.0823	2.5828	3.8604	4.2617	4.9672	4.3100	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.493	C1	C2	H9	117.692
C1	C6	C5	119.598	C1	C6	H13	118.718
C1	N7	O8	112.167	C2	C1	C6	120.957
C2	C1	N7	123.063	C2	C3	C4	119.845
C2	C3	H10	120.184	C3	C2	H9	122.815
C3	C4	C5	120.439	C3	C4	H11	119.744
C4	C3	H10	119.971	C4	C5	C6	119.668
C4	C5	H12	120.149	C5	C4	H11	119.818
C5	C6	H13	121.684	C6	C1	N7	115.979
C6	C5	H12	120.183

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)