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	hartrees
Energy at 0K	-360.267907
Energy at 298.15K
HF Energy	-359.376419
Nuclear repulsion energy	325.420893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3099	2.77
2	A'	3351	3089	6.46
3	A'	3340	3078	9.08
4	A'	3331	3070	6.50
5	A'	3317	3058	0.32
6	A'	1832	1689	113.48
7	A'	1758	1620	1.23
8	A'	1741	1605	52.55
9	A'	1591	1467	0.56
10	A'	1562	1440	15.38
11	A'	1391	1282	5.17
12	A'	1373	1266	14.68
13	A'	1263	1164	44.73
14	A'	1215	1120	4.69
15	A'	1211	1116	45.31
16	A'	1140	1051	3.70
17	A'	1088	1003	2.77
18	A'	1057	974	0.45
19	A'	878	810	23.43
20	A'	710	654	9.99
21	A'	646	595	0.01
22	A'	468	431	0.34
23	A'	273	252	2.25
24	A"	1069	985	0.05
25	A"	1064	981	0.01
26	A"	1024	944	4.39
27	A"	925	853	0.00
28	A"	820	756	61.36
29	A"	714	658	15.77
30	A"	502	463	2.72
31	A"	439	405	0.02
32	A"	260	240	0.06
33	A"	108	100	0.17

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.052	-0.319
C3	-0.763	-1.675
C4	0.566	-2.110
C5	1.610	-1.189
C6	1.323	0.174
N7	-0.193	2.029
O8	-1.331	2.382
H9	-2.073	0.046
H10	-1.569	-2.402
H11	0.785	-3.173
H12	2.640	-1.530
H13	2.110	0.922

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3955	2.3978	2.7659	2.4047	1.3893	1.4443	2.2259	2.1450	3.3853	3.8518	3.3903	2.1347
C2	1.3955		1.3871	2.4137	2.8003	2.4261	2.5002	2.7153	1.0837	2.1462	3.3943	3.8854	3.3968
C3	2.3978	1.3871		1.3982	2.4217	2.7881	3.7481	4.0971	2.1629	1.0854	2.1535	3.4056	3.8727
C4	2.7659	2.4137	1.3982		1.3914	2.4061	4.2077	4.8758	3.4073	2.1554	1.0858	2.1530	3.4018
C5	2.4047	2.8003	2.4217	1.3914		1.3930	3.6885	4.6257	3.8838	3.4023	2.1490	1.0851	2.1692
C6	1.3893	2.4261	2.7881	2.4061	1.3930		2.3956	3.4521	3.3984	3.8734	3.3907	2.1534	1.0851
N7	1.4443	2.5002	3.7481	4.2077	3.6885	2.3956		1.1912	2.7326	4.6397	5.2934	4.5486	2.5554
O8	2.2259	2.7153	4.0971	4.8758	4.6257	3.4521	1.1912		2.4514	4.7899	5.9444	5.5737	3.7378
H9	2.1450	1.0837	2.1629	3.4073	3.8838	3.3984	2.7326	2.4514		2.4988	4.3042	4.9688	4.2735
H10	3.3853	2.1462	1.0854	2.1554	3.4023	3.8734	4.6397	4.7899	2.4988		2.4769	4.2983	4.9581
H11	3.8518	3.3943	2.1535	1.0858	2.1490	3.3907	5.2934	5.9444	4.3042	2.4769		2.4785	4.3042
H12	3.3903	3.8854	3.4056	2.1530	1.0851	2.1534	4.5486	5.5737	4.9688	4.2983	2.4785		2.5081
H13	2.1347	3.3968	3.8727	3.4018	2.1692	1.0851	2.5554	3.7378	4.2735	4.9581	4.3042	2.5081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.017	C1	C2	H9	119.281
C1	C6	C5	119.605	C1	C6	H13	118.728
C1	N7	O8	114.922	C2	C1	C6	121.197
C2	C1	N7	123.378	C2	C3	C4	120.134
C2	C3	H10	119.970	C3	C2	H9	121.702
C3	C4	C5	120.482	C3	C4	H11	119.687
C4	C3	H10	119.897	C4	C5	C6	119.565
C4	C5	H12	120.265	C5	C4	H11	119.831
C5	C6	H13	121.666	C6	C1	N7	115.425
C6	C5	H12	120.170

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CISD/cc-pVDZ

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: CISD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)