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	hartrees
Energy at 0K	-360.621995
Energy at 298.15K
HF Energy	-359.424139
Nuclear repulsion energy	323.915701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3100	3.07
2	A'	3235	3090	8.58
3	A'	3225	3081	11.08
4	A'	3217	3073	7.21
5	A'	3205	3061	0.31
6	A'	1722	1645	46.45
7	A'	1683	1607	1.22
8	A'	1662	1588	40.19
9	A'	1534	1465	0.38
10	A'	1508	1440	12.71
11	A'	1349	1289	4.58
12	A'	1325	1266	10.19
13	A'	1214	1159	21.07
14	A'	1182	1129	0.82
15	A'	1170	1118	54.79
16	A'	1106	1056	3.23
17	A'	1050	1003	2.27
18	A'	1017	972	0.44
19	A'	842	804	25.51
20	A'	688	657	5.76
21	A'	624	596	0.02
22	A'	449	429	0.53
23	A'	265	254	1.75
24	A"	967	924	0.01
25	A"	939	897	1.00
26	A"	926	885	2.98
27	A"	864	825	0.00
28	A"	757	723	85.04
29	A"	553	528	2.19
30	A"	458	437	2.09
31	A"	405	387	0.02
32	A"	239	228	0.10
33	A"	91	87	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.056	-0.322
C3	-0.763	-1.683
C4	0.571	-2.119
C5	1.616	-1.193
C6	1.329	0.175
N7	-0.191	2.043
O8	-1.343	2.391
H9	-2.078	0.041
H10	-1.569	-2.411
H11	0.790	-3.183
H12	2.647	-1.533
H13	2.114	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3997	2.4044	2.7754	2.4115	1.3939	1.4582	2.2412	2.1514	3.3926	3.8618	3.3978	2.1393
C2	1.3997		1.3928	2.4243	2.8106	2.4360	2.5176	2.7279	1.0845	2.1513	3.4053	3.8965	3.4066
C3	2.4044	1.3928		1.4028	2.4288	2.7979	3.7694	4.1154	2.1686	1.0862	2.1589	3.4134	3.8834
C4	2.7754	2.4243	1.4028		1.3967	2.4165	4.2308	4.8994	3.4178	2.1597	1.0864	2.1579	3.4134
C5	2.4115	2.8106	2.4288	1.3967		1.3981	3.7059	4.6477	3.8948	3.4102	2.1549	1.0859	2.1761
C6	1.3939	2.4360	2.7979	2.4165	1.3981		2.4074	3.4710	3.4095	3.8841	3.4015	2.1580	1.0860
N7	1.4582	2.5176	3.7694	4.2308	3.7059	2.4074		1.2037	2.7512	4.6618	5.3170	4.5651	2.5614
O8	2.2412	2.7279	4.1154	4.8994	4.6477	3.4710	1.2037		2.4626	4.8072	5.9684	5.5965	3.7549
H9	2.1514	1.0845	2.1686	3.4178	3.8948	3.4095	2.7512	2.4626		2.5039	4.3151	4.9807	4.2845
H10	3.3926	2.1513	1.0862	2.1597	3.4102	3.8841	4.6618	4.8072	2.5039		2.4824	4.3071	4.9696
H11	3.8618	3.4053	2.1589	1.0864	2.1549	3.4015	5.3170	5.9684	4.3151	2.4824		2.4847	4.3167
H12	3.3978	3.8965	3.4134	2.1579	1.0859	2.1580	4.5651	5.5965	4.9807	4.3071	2.4847		2.5155
H13	2.1393	3.4066	3.8834	3.4134	2.1761	1.0860	2.5614	3.7549	4.2845	4.9696	4.3167	2.5155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.858	C1	C2	H9	119.458
C1	C6	C5	119.467	C1	C6	H13	118.711
C1	N7	O8	114.353	C2	C1	C6	121.378
C2	C1	N7	123.492	C2	C3	C4	120.262
C2	C3	H10	119.898	C3	C2	H9	121.683
C3	C4	C5	120.356	C3	C4	H11	119.749
C4	C3	H10	119.840	C4	C5	C6	119.679
C4	C5	H12	120.213	C5	C4	H11	119.895
C5	C6	H13	121.823	C6	C1	N7	115.130
C6	C5	H12	120.108

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCD/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: CCD/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)