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	hartrees
Energy at 0K	-360.505729
Energy at 298.15K
HF Energy	-359.341663
Nuclear repulsion energy	323.839520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3083	2.74
2	A'	3232	3070	10.11
3	A'	3223	3061	12.96
4	A'	3215	3053	7.76
5	A'	3204	3043	0.36
6	A'	1700	1614	0.55
7	A'	1696	1611	0.52
8	A'	1633	1551	103.74
9	A'	1548	1471	2.24
10	A'	1525	1448	17.20
11	A'	1364	1296	4.68
12	A'	1344	1276	13.16
13	A'	1230	1168	10.23
14	A'	1208	1148	1.56
15	A'	1177	1118	85.93
16	A'	1124	1067	3.31
17	A'	1063	1009	1.97
18	A'	1031	979	0.34
19	A'	844	802	25.46
20	A'	686	652	7.72
21	A'	632	600	0.01
22	A'	453	430	0.54
23	A'	267	254	2.19
24	A"	953	905	0.04
25	A"	939	891	1.13
26	A"	922	876	2.33
27	A"	864	820	0.00
28	A"	761	723	82.80
29	A"	598	568	1.61
30	A"	465	442	1.35
31	A"	413	392	0.01
32	A"	246	233	0.21
33	A"	103	98	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.051	-0.327
C3	-0.749	-1.684
C4	0.585	-2.109
C5	1.625	-1.179
C6	1.331	0.185
N7	-0.200	2.034
O8	-1.375	2.377
H9	-2.076	0.033
H10	-1.552	-2.418
H11	0.812	-3.174
H12	2.660	-1.515
H13	2.114	0.939

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3980	2.3988	2.7671	2.4060	1.3925	1.4532	2.2507	2.1508	3.3896	3.8556	3.3950	2.1423
C2	1.3980		1.3899	2.4196	2.8082	2.4358	2.5099	2.7230	1.0865	2.1505	3.4022	3.8961	3.4092
C3	2.3988	1.3899		1.4009	2.4270	2.7958	3.7585	4.1084	2.1696	1.0882	2.1581	3.4132	3.8834
C4	2.7671	2.4196	1.4009		1.3946	2.4120	4.2176	4.8958	3.4165	2.1598	1.0885	2.1578	3.4106
C5	2.4060	2.8082	2.4270	1.3946		1.3955	3.6959	4.6526	3.8943	3.4099	2.1540	1.0879	2.1746
C6	1.3925	2.4358	2.7958	2.4120	1.3955		2.4011	3.4823	3.4100	3.8840	3.3986	2.1575	1.0881
N7	1.4532	2.5099	3.7585	4.2176	3.6959	2.4011		1.2239	2.7432	4.6534	5.3059	4.5581	2.5607
O8	2.2507	2.7230	4.1084	4.8958	4.6526	3.4823	1.2239		2.4464	4.7982	5.9660	5.6058	3.7742
H9	2.1508	1.0865	2.1696	3.4165	3.8943	3.4100	2.7432	2.4464		2.5064	4.3154	4.9823	4.2874
H10	3.3896	2.1505	1.0882	2.1598	3.4099	3.8840	4.6534	4.7982	2.5064		2.4817	4.3077	4.9716
H11	3.8556	3.4022	2.1581	1.0885	2.1540	3.3986	5.3059	5.9660	4.3154	2.4817		2.4837	4.3147
H12	3.3950	3.8961	3.4132	2.1578	1.0879	2.1575	4.5581	5.6058	4.9823	4.3077	2.4837		2.5139
H13	2.1423	3.4092	3.8834	3.4106	2.1746	1.0881	2.5607	3.7742	4.2874	4.9716	4.3147	2.5139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.730	C1	C2	H9	119.399
C1	C6	C5	119.314	C1	C6	H13	118.946
C1	N7	O8	114.156	C2	C1	C6	121.592
C2	C1	N7	123.347	C2	C3	C4	120.222
C2	C3	H10	119.917	C3	C2	H9	121.871
C3	C4	C5	120.494	C3	C4	H11	119.681
C4	C3	H10	119.861	C4	C5	C6	119.648
C4	C5	H12	120.230	C5	C4	H11	119.826
C5	C6	H13	121.740	C6	C1	N7	115.061
C6	C5	H12	120.122

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCSD=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: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)