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	hartrees
Energy at 0K	-360.719276
Energy at 298.15K
HF Energy	-359.412168
Nuclear repulsion energy	323.647113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3071	4.90
2	A'	3237	3066	8.35
3	A'	3228	3057	7.95
4	A'	3222	3051	5.41
5	A'	3211	3041	0.37
6	A'	1657	1569	1.54
7	A'	1649	1562	4.99
8	A'	1539	1457	32.80
9	A'	1508	1428	7.15
10	A'	1485	1406	30.74
11	A'	1473	1395	17.28
12	A'	1341	1270	5.95
13	A'	1214	1150	24.40
14	A'	1196	1133	0.56
15	A'	1164	1103	89.42
16	A'	1106	1047	5.54
17	A'	1045	990	3.81
18	A'	1011	957	0.98
19	A'	839	795	27.85
20	A'	683	646	5.29
21	A'	619	586	0.03
22	A'	447	424	0.79
23	A'	263	249	1.65
24	A"	912	863	0.33
25	A"	893	846	4.36
26	A"	882	835	0.17
27	A"	839	795	0.00
28	A"	743	703	101.94
29	A"	513	486	2.18
30	A"	444	421	2.14
31	A"	400	379	0.01
32	A"	237	224	0.12
33	A"	97	92	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.057	-0.320
C3	-0.762	-1.681
C4	0.570	-2.117
C5	1.617	-1.190
C6	1.331	0.176
N7	-0.182	2.032
O8	-1.354	2.393
H9	-2.078	0.046
H10	-1.569	-2.409
H11	0.790	-3.181
H12	2.648	-1.532
H13	2.114	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3996	2.4032	2.7739	2.4109	1.3966	1.4455	2.2487	2.1501	3.3916	3.8604	3.3983	2.1401
C2	1.3996		1.3926	2.4238	2.8118	2.4389	2.5093	2.7295	1.0852	2.1510	3.4050	3.8978	3.4080
C3	2.4032	1.3926		1.4021	2.4298	2.7988	3.7582	4.1171	2.1713	1.0863	2.1585	3.4137	3.8845
C4	2.7739	2.4238	1.4021		1.3981	2.4158	4.2163	4.9034	3.4194	2.1590	1.0866	2.1585	3.4149
C5	2.4109	2.8118	2.4298	1.3981		1.3957	3.6903	4.6550	3.8966	3.4113	2.1558	1.0860	2.1768
C6	1.3966	2.4389	2.7988	2.4158	1.3957		2.3947	3.4825	3.4120	3.8851	3.4002	2.1565	1.0864
N7	1.4455	2.5093	3.7582	4.2163	3.6903	2.3947		1.2265	2.7457	4.6525	5.3026	4.5508	2.5474
O8	2.2487	2.7295	4.1171	4.9034	4.6550	3.4825	1.2265		2.4563	4.8071	5.9722	5.6057	3.7647
H9	2.1501	1.0852	2.1713	3.4194	3.8966	3.4120	2.7457	2.4563		2.5075	4.3173	4.9827	4.2844
H10	3.3916	2.1510	1.0863	2.1590	3.4113	3.8851	4.6525	4.8071	2.5075		2.4818	4.3071	4.9708
H11	3.8604	3.4050	2.1585	1.0866	2.1558	3.4002	5.3026	5.9722	4.3173	2.4818		2.4842	4.3181
H12	3.3983	3.8978	3.4137	2.1585	1.0860	2.1565	4.5508	5.6057	4.9827	4.3071	2.4842		2.5183
H13	2.1401	3.4080	3.8845	3.4149	2.1768	1.0864	2.5474	3.7647	4.2844	4.9708	4.3181	2.5183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.791	C1	C2	H9	119.298
C1	C6	C5	119.400	C1	C6	H13	118.527
C1	N7	O8	114.366	C2	C1	C6	121.434
C2	C1	N7	123.752	C2	C3	C4	120.293
C2	C3	H10	119.880	C3	C2	H9	121.911
C3	C4	C5	120.388	C3	C4	H11	119.763
C4	C3	H10	119.827	C4	C5	C6	119.695
C4	C5	H12	120.142	C5	C4	H11	119.849
C5	C6	H13	122.073	C6	C1	N7	114.814
C6	C5	H12	120.164

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)