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	hartrees
Energy at 0K	-360.514249
Energy at 298.15K
HF Energy	-359.350309
Nuclear repulsion energy	323.553154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3094	3.92
2	A'	3276	3084	12.27
3	A'	3266	3074	14.30
4	A'	3258	3067	7.16
5	A'	3247	3056	0.41
6	A'	1697	1598	0.33
7	A'	1692	1593	1.30
8	A'	1609	1515	103.84
9	A'	1548	1457	6.45
10	A'	1524	1435	21.40
11	A'	1367	1287	5.58
12	A'	1342	1264	13.22
13	A'	1224	1153	8.23
14	A'	1202	1132	1.67
15	A'	1168	1099	91.59
16	A'	1119	1053	3.05
17	A'	1059	997	1.22
18	A'	1027	967	0.30
19	A'	839	790	28.96
20	A'	682	642	7.27
21	A'	629	592	0.02
22	A'	448	422	0.78
23	A'	264	249	2.28
24	A"	962	906	0.01
25	A"	949	894	0.52
26	A"	928	873	2.12
27	A"	867	816	0.00
28	A"	758	714	74.01
29	A"	567	534	0.81
30	A"	456	429	0.95
31	A"	406	383	0.01
32	A"	243	229	0.21
33	A"	101	95	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.050	-0.330
C3	-0.746	-1.687
C4	0.591	-2.110
C5	1.630	-1.178
C6	1.333	0.187
N7	-0.206	2.038
O8	-1.385	2.375
H9	-2.070	0.029
H10	-1.542	-2.420
H11	0.818	-3.169
H12	2.660	-1.510
H13	2.111	0.940

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3995	2.4012	2.7691	2.4083	1.3940	1.4575	2.2558	2.1462	3.3869	3.8518	3.3921	2.1388
C2	1.3995		1.3914	2.4218	2.8115	2.4389	2.5137	2.7257	1.0810	2.1477	3.3989	3.8935	3.4067
C3	2.4012	1.3914		1.4023	2.4301	2.7994	3.7642	4.1127	2.1678	1.0824	2.1544	3.4104	3.8814
C4	2.7691	2.4218	1.4023		1.3961	2.4144	4.2240	4.9017	3.4144	2.1560	1.0827	2.1540	3.4080
C5	2.4083	2.8115	2.4301	1.3961		1.3969	3.7028	4.6601	3.8921	3.4073	2.1503	1.0821	2.1718
C6	1.3940	2.4389	2.7994	2.4144	1.3969		2.4068	3.4896	3.4069	3.8818	3.3954	2.1544	1.0825
N7	1.4575	2.5137	3.7642	4.2240	3.7028	2.4068		1.2269	2.7408	4.6542	5.3065	4.5607	2.5635
O8	2.2558	2.7257	4.1127	4.9017	4.6601	3.4896	1.2269		2.4443	4.7981	5.9660	5.6090	3.7792
H9	2.1462	1.0810	2.1678	3.4144	3.8921	3.4069	2.7408	2.4443		2.5053	4.3091	4.9741	4.2791
H10	3.3869	2.1477	1.0824	2.1560	3.4073	3.8818	4.6542	4.7981	2.5053		2.4766	4.2998	4.9638
H11	3.8518	3.3989	2.1544	1.0827	2.1503	3.3954	5.3065	5.9660	4.3091	2.4766		2.4785	4.3076
H12	3.3921	3.8935	3.4104	2.1540	1.0821	2.1544	4.5607	5.6090	4.9741	4.2998	2.4785		2.5111
H13	2.1388	3.4067	3.8814	3.4080	2.1718	1.0825	2.5635	3.7792	4.2791	4.9638	4.3076	2.5111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.718	C1	C2	H9	119.269
C1	C6	C5	119.283	C1	C6	H13	118.923
C1	N7	O8	114.084	C2	C1	C6	121.636
C2	C1	N7	123.239	C2	C3	C4	120.190
C2	C3	H10	119.975	C3	C2	H9	122.013
C3	C4	C5	120.540	C3	C4	H11	119.659
C4	C3	H10	119.834	C4	C5	C6	119.633
C4	C5	H12	120.200	C5	C4	H11	119.800
C5	C6	H13	121.794	C6	C1	N7	115.126
C6	C5	H12	120.167

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)