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	hartrees
Energy at 0K	-355.318606
Energy at 298.15K
HF Energy	-354.807393
Nuclear repulsion energy	315.098620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3138	1.21
2	A'	3522	3130	8.10
3	A'	3516	3125	4.59
4	A'	3510	3120	0.94
5	A'	3504	3115	3.73
6	A'	1730	1538	0.76
7	A'	1726	1534	1.71
8	A'	1617	1437	1.92
9	A'	1582	1406	10.05
10	A'	1421	1263	1.88
11	A'	1324	1177	5.41
12	A'	1303	1158	1.11
13	A'	1261	1121	2.71
14	A'	1219	1084	4.64
15	A'	1215	1080	25.36
16	A'	1147	1019	0.81
17	A'	1095	973	0.00
18	A'	1065	947	3.34
19	A'	832	739	19.01
20	A'	664	590	3.14
21	A'	652	580	0.02
22	A'	433	385	1.60
23	A'	226	201	0.31
24	A"	1077	957	0.07
25	A"	1062	944	0.01
26	A"	998	887	1.51
27	A"	931	827	0.00
28	A"	800	711	22.23
29	A"	754	670	3.51
30	A"	491	436	0.07
31	A"	437	389	0.00
32	A"	229	204	0.98
33	A"	72	64	0.54

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	-1.018	-0.380
C3	-0.661	-1.749
C4	0.705	-2.127
C5	1.719	-1.136
C6	1.369	0.236
N7	-0.307	2.132
O8	-1.615	2.319
H9	-2.073	-0.062
H10	-1.446	-2.522
H11	0.980	-3.193
H12	2.779	-1.433
H13	2.144	1.019

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4183	2.4475	2.8236	2.4481	1.4184	1.5554	2.3530	2.1785	3.4474	3.9245	3.4479	2.1829
C2	1.4183		1.4145	2.4535	2.8391	2.4652	2.6110	2.7644	1.1019	2.1842	3.4499	3.9403	3.4574
C3	2.4475	1.4145		1.4180	2.4580	2.8396	3.8974	4.1782	2.1993	1.1014	2.1859	3.4549	3.9409
C4	2.8236	2.4535	1.4180		1.4174	2.4543	4.3775	5.0147	3.4612	2.1873	1.1009	2.1865	3.4588
C5	2.4481	2.8391	2.4580	1.4174		1.4158	3.8449	4.8008	3.9408	3.4550	2.1858	1.1012	2.1961
C6	1.4184	2.4652	2.8396	2.4543	1.4158		2.5306	3.6388	3.4549	3.9410	3.4510	2.1853	1.1014
N7	1.5554	2.6110	3.8974	4.3775	3.8449	2.5306		1.3211	2.8170	4.7916	5.4783	4.7156	2.6918
O8	2.3530	2.7644	4.1782	5.0147	4.8008	3.6388	1.3211		2.4251	4.8440	6.0919	5.7780	3.9771
H9	2.1785	1.1019	2.1993	3.4612	3.9408	3.4549	2.8170	2.4251		2.5383	4.3725	5.0420	4.3532
H10	3.4474	2.1842	1.1014	2.1873	3.4550	3.9410	4.7916	4.8440	2.5383		2.5167	4.3630	5.0423
H11	3.9245	3.4499	2.1859	1.1009	2.1858	3.4510	5.4783	6.0919	4.3725	2.5167		2.5166	4.3696
H12	3.4479	3.9403	3.4549	2.1865	1.1012	2.1853	4.7156	5.7780	5.0420	4.3630	2.5166		2.5332
H13	2.1829	3.4574	3.9409	3.4588	2.1961	1.1014	2.6918	3.9771	4.3532	5.0423	4.3696	2.5332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.537	C1	C2	H9	119.106
C1	C6	C5	119.479	C1	C6	H13	119.535
C1	N7	O8	109.510	C2	C1	C6	120.692
C2	C1	N7	122.751	C2	C3	C4	120.044
C2	C3	H10	119.982	C3	C2	H9	121.357
C3	C4	C5	120.198	C3	C4	H11	119.879
C4	C3	H10	119.974	C4	C5	C6	120.051
C4	C5	H12	119.965	C5	C4	H11	119.923
C5	C6	H13	120.986	C6	C1	N7	116.557
C6	C5	H12	119.984

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)