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	hartrees
Energy at 0K	-361.244838
Energy at 298.15K
HF Energy	-360.846457
Nuclear repulsion energy	322.858007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3110	6.08
2	A'	3227	3106	7.68
3	A'	3217	3096	6.23
4	A'	3211	3090	4.72
5	A'	3200	3080	0.34
6	A'	1638	1576	1.65
7	A'	1634	1572	1.87
8	A'	1532	1474	122.18
9	A'	1480	1424	11.59
10	A'	1462	1406	70.45
11	A'	1396	1344	18.36
12	A'	1319	1269	7.97
13	A'	1194	1149	30.84
14	A'	1175	1131	1.16
15	A'	1135	1092	140.63
16	A'	1090	1049	4.59
17	A'	1033	994	4.91
18	A'	1006	968	1.01
19	A'	830	799	35.43
20	A'	674	648	9.35
21	A'	615	592	0.11
22	A'	445	428	1.05
23	A'	256	246	1.81
24	A"	990	952	0.01
25	A"	983	946	0.00
26	A"	947	911	4.21
27	A"	854	822	0.01
28	A"	769	740	62.74
29	A"	681	655	22.01
30	A"	470	453	2.69
31	A"	416	400	0.00
32	A"	246	237	0.30
33	A"	107	103	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.061	-0.323
C3	-0.767	-1.685
C4	0.571	-2.120
C5	1.622	-1.194
C6	1.336	0.176
N7	-0.184	2.032
O8	-1.354	2.403
H9	-2.086	0.045
H10	-1.574	-2.418
H11	0.791	-3.188
H12	2.656	-1.539
H13	2.124	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4058	2.4100	2.7788	2.4182	1.4016	1.4440	2.2556	2.1583	3.4031	3.8691	3.4094	2.1496
C2	1.4058		1.3941	2.4281	2.8213	2.4485	2.5123	2.7418	1.0888	2.1571	3.4118	3.9108	3.4223
C3	2.4100	1.3941		1.4070	2.4390	2.8081	3.7623	4.1307	2.1760	1.0900	2.1644	3.4257	3.8975
C4	2.7788	2.4281	1.4070		1.4007	2.4198	4.2199	4.9162	3.4278	2.1658	1.0903	2.1640	3.4214
C5	2.4182	2.8213	2.4390	1.4007		1.3992	3.6970	4.6689	3.9097	3.4224	2.1603	1.0895	2.1811
C6	1.4016	2.4485	2.8081	2.4198	1.3992		2.3992	3.4927	3.4245	3.8980	3.4075	2.1634	1.0900
N7	1.4440	2.5123	3.7623	4.2199	3.6970	2.3992		1.2273	2.7500	4.6615	5.3099	4.5621	2.5585
O8	2.2556	2.7418	4.1307	4.9162	4.6689	3.4927	1.2273		2.4692	4.8264	5.9887	5.6229	3.7779
H9	2.1583	1.0888	2.1760	3.4278	3.9097	3.4245	2.7500	2.4692		2.5158	4.3279	4.9993	4.3019
H10	3.4031	2.1571	1.0900	2.1658	3.4224	3.8980	4.6615	4.8264	2.5158		2.4871	4.3200	4.9875
H11	3.8691	3.4118	2.1644	1.0903	2.1603	3.4075	5.3099	5.9887	4.3279	2.4871		2.4895	4.3270
H12	3.4094	3.9108	3.4257	2.1640	1.0895	2.1634	4.5621	5.6229	4.9993	4.3200	2.4895		2.5238
H13	2.1496	3.4223	3.8975	3.4214	2.1811	1.0900	2.5585	3.7779	4.3019	4.9875	4.3270	2.5238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.798	C1	C2	H9	119.265
C1	C6	C5	119.395	C1	C6	H13	118.714
C1	N7	O8	114.965	C2	C1	C6	121.417
C2	C1	N7	123.656	C2	C3	C4	120.188
C2	C3	H10	120.045	C3	C2	H9	121.936
C3	C4	C5	120.611	C3	C4	H11	119.623
C4	C3	H10	119.768	C4	C5	C6	119.591
C4	C5	H12	120.164	C5	C4	H11	119.766
C5	C6	H13	121.891	C6	C1	N7	114.927
C6	C5	H12	120.245

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)