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	hartrees
Energy at 0K	-360.513834
Energy at 298.15K
HF Energy	-359.348281
Nuclear repulsion energy	323.909974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3079	4.40
2	A'	3288	3073	8.36
3	A'	3279	3064	7.77
4	A'	3272	3057	5.44
5	A'	3262	3048	0.34
6	A'	1678	1568	1.31
7	A'	1671	1561	8.54
8	A'	1547	1446	6.50
9	A'	1524	1424	7.16
10	A'	1491	1393	11.79
11	A'	1477	1380	51.62
12	A'	1357	1268	6.87
13	A'	1228	1148	27.17
14	A'	1211	1131	0.44
15	A'	1178	1101	86.64
16	A'	1119	1045	3.76
17	A'	1057	987	2.66
18	A'	1023	955	1.04
19	A'	844	789	25.56
20	A'	681	637	6.24
21	A'	624	584	0.01
22	A'	451	421	0.65
23	A'	264	246	1.97
24	A"	941	879	0.00
25	A"	930	869	0.24
26	A"	912	852	2.18
27	A"	857	801	0.00
28	A"	752	703	77.89
29	A"	519	485	0.00
30	A"	452	423	0.92
31	A"	401	374	0.00
32	A"	240	224	0.47
33	A"	99	92	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.052	-0.325
C3	-0.750	-1.681
C4	0.583	-2.108
C5	1.623	-1.179
C6	1.333	0.183
N7	-0.189	2.026
O8	-1.381	2.377
H9	-2.069	0.038
H10	-1.548	-2.411
H11	0.807	-3.166
H12	2.651	-1.515
H13	2.109	0.936

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3978	2.3972	2.7663	2.4050	1.3950	1.4419	2.2535	2.1430	3.3820	3.8480	3.3886	2.1363
C2	1.3978		1.3893	2.4191	2.8078	2.4378	2.5037	2.7214	1.0804	2.1444	3.3953	3.8889	3.4029
C3	2.3972	1.3893		1.3995	2.4256	2.7951	3.7487	4.1063	2.1671	1.0815	2.1517	3.4045	3.8760
C4	2.7663	2.4191	1.3995		1.3952	2.4112	4.2051	4.8960	3.4118	2.1519	1.0816	2.1512	3.4057
C5	2.4050	2.8078	2.4256	1.3952		1.3927	3.6809	4.6546	3.8877	3.4019	2.1489	1.0811	2.1701
C6	1.3950	2.4378	2.7951	2.4112	1.3927		2.3890	3.4892	3.4049	3.8765	3.3909	2.1500	1.0815
N7	1.4419	2.5037	3.7487	4.2051	3.6809	2.3890		1.2432	2.7359	4.6400	5.2865	4.5385	2.5427
O8	2.2535	2.7214	4.1063	4.8960	4.6546	3.4892	1.2432		2.4373	4.7904	5.9592	5.6037	3.7757
H9	2.1430	1.0804	2.1671	3.4118	3.8877	3.4049	2.7359	2.4373		2.5042	4.3059	4.9689	4.2736
H10	3.3820	2.1444	1.0815	2.1519	3.4019	3.8765	4.6400	4.7904	2.5042		2.4726	4.2928	4.9574
H11	3.8480	3.3953	2.1517	1.0816	2.1489	3.3909	5.2865	5.9592	4.3059	2.4726		2.4752	4.3045
H12	3.3886	3.8889	3.4045	2.1512	1.0811	2.1500	4.5385	5.6037	4.9689	4.2928	2.4752		2.5106
H13	2.1363	3.4029	3.8760	3.4057	2.1701	1.0815	2.5427	3.7757	4.2736	4.9574	4.3045	2.5106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.661	C1	C2	H9	119.155
C1	C6	C5	119.246	C1	C6	H13	118.676
C1	N7	O8	113.918	C2	C1	C6	121.591
C2	C1	N7	123.688	C2	C3	C4	120.323
C2	C3	H10	119.917	C3	C2	H9	122.184
C3	C4	C5	120.440	C3	C4	H11	119.727
C4	C3	H10	119.760	C4	C5	C6	119.739
C4	C5	H12	120.081	C5	C4	H11	119.833
C5	C6	H13	122.078	C6	C1	N7	114.721
C6	C5	H12	120.180

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)