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	hartrees
Energy at 0K	-359.967283
Energy at 298.15K
HF Energy	-359.179701
Nuclear repulsion energy	318.890834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3060	13.04
2	A'	3215	3054	11.28
3	A'	3204	3044	10.69
4	A'	3195	3036	5.89
5	A'	3185	3026	0.35
6	A'	1630	1548	1.92
7	A'	1620	1539	11.22
8	A'	1521	1445	0.78
9	A'	1502	1427	9.65
10	A'	1398	1328	6.23
11	A'	1370	1302	0.56
12	A'	1308	1243	26.64
13	A'	1231	1169	0.88
14	A'	1228	1167	0.75
15	A'	1168	1110	81.75
16	A'	1114	1058	2.28
17	A'	1047	994	5.05
18	A'	1020	969	1.93
19	A'	817	776	23.10
20	A'	677	643	8.01
21	A'	636	604	0.01
22	A'	449	426	0.51
23	A'	258	245	1.85
24	A"	878	835	0.01
25	A"	873	829	0.62
26	A"	857	814	0.71
27	A"	814	774	0.00
28	A"	723	687	104.44
29	A"	484	460	0.94
30	A"	449	426	1.34
31	A"	398	378	0.00
32	A"	235	223	0.87
33	A"	102	97	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.059	-0.337
C3	-0.750	-1.710
C4	0.600	-2.139
C5	1.648	-1.191
C6	1.349	0.187
N7	-0.188	2.052
O8	-1.426	2.424
H9	-2.090	0.016
H10	-1.554	-2.447
H11	0.830	-3.204
H12	2.686	-1.525
H13	2.132	0.946

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4133	2.4275	2.8024	2.4330	1.4103	1.4656	2.3160	2.1699	3.4193	3.8929	3.4238	2.1600
C2	1.4133		1.4073	2.4493	2.8387	2.4642	2.5429	2.7849	1.0897	2.1674	3.4342	3.9288	3.4393
C3	2.4275	1.4073		1.4165	2.4534	2.8287	3.8038	4.1885	2.1850	1.0904	2.1753	3.4408	3.9190
C4	2.8024	2.4493	1.4165		1.4127	2.4428	4.2644	4.9919	3.4466	2.1754	1.0905	2.1742	3.4439
C5	2.4330	2.8387	2.4534	1.4127		1.4099	3.7271	4.7451	3.9281	3.4389	2.1729	1.0901	2.1910
C6	1.4103	2.4642	2.8287	2.4428	1.4099		2.4172	3.5642	3.4431	3.9192	3.4305	2.1718	1.0907
N7	1.4656	2.5429	3.8038	4.2644	3.7271	2.4172		1.2922	2.7863	4.7020	5.3545	4.5886	2.5706
O8	2.3160	2.7849	4.1885	4.9919	4.7451	3.5642	1.2922		2.4976	4.8726	6.0637	5.7006	3.8528
H9	2.1699	1.0897	2.1850	3.4466	3.9281	3.4431	2.7863	2.4976		2.5210	4.3476	5.0183	4.3233
H10	3.4193	2.1674	1.0904	2.1754	3.4389	3.9192	4.7020	4.8726	2.5210		2.5013	4.3383	5.0094
H11	3.8929	3.4342	2.1753	1.0905	2.1729	3.4305	5.3545	6.0637	4.3476	2.5013		2.5026	4.3495
H12	3.4238	3.9288	3.4408	2.1742	1.0901	2.1718	4.5886	5.7006	5.0183	4.3383	2.5026		2.5318
H13	2.1600	3.4393	3.9190	3.4439	2.1910	1.0907	2.5706	3.8528	4.3233	5.0094	4.3495	2.5318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.770	C1	C2	H9	119.646
C1	C6	C5	119.243	C1	C6	H13	118.905
C1	N7	O8	114.089	C2	C1	C6	121.549
C2	C1	N7	124.075	C2	C3	C4	120.306
C2	C3	H10	119.858	C3	C2	H9	121.584
C3	C4	C5	120.264	C3	C4	H11	119.822
C4	C3	H10	119.836	C4	C5	C6	119.867
C4	C5	H12	120.061	C5	C4	H11	119.914
C5	C6	H13	121.853	C6	C1	N7	114.376
C6	C5	H12	120.072

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)