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	hartrees
Energy at 0K	-62.714483
Energy at 298.15K
HF Energy	-62.714483
Nuclear repulsion energy	162.478370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3101	5.75
2	A'	3188	3090	16.34
3	A'	3178	3081	20.99
4	A'	3170	3073	13.93
5	A'	3158	3062	0.92
6	A'	1624	1574	6.58
7	A'	1614	1564	2.98
8	A'	1557	1509	187.95
9	A'	1485	1439	13.63
10	A'	1465	1420	39.92
11	A'	1339	1298	14.85
12	A'	1321	1280	8.37
13	A'	1185	1149	15.43
14	A'	1167	1131	1.38
15	A'	1120	1085	145.60
16	A'	1081	1048	4.84
17	A'	1020	989	6.13
18	A'	999	968	1.99
19	A'	820	795	30.50
20	A'	667	646	12.35
21	A'	613	594	0.15
22	A'	440	426	0.76
23	A'	255	247	2.14
24	A"	1026	994	0.60
25	A"	1005	974	0.03
26	A"	973	943	4.28
27	A"	874	847	0.00
28	A"	787	763	64.68
29	A"	690	669	24.95
30	A"	476	462	2.32
31	A"	419	406	0.00
32	A"	251	243	0.14
33	A"	116	113	0.17

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.064	-0.326
C3	-0.769	-1.693
C4	0.575	-2.128
C5	1.629	-1.198
C6	1.341	0.176
N7	-0.185	2.041
O8	-1.362	2.414
H9	-2.087	0.043
H10	-1.576	-2.425
H11	0.795	-3.195
H12	2.662	-1.541
H13	2.128	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4118	2.4201	2.7895	2.4278	1.4074	1.4509	2.2666	2.1602	3.4120	3.8787	3.4177	2.1525
C2	1.4118		1.3982	2.4357	2.8313	2.4574	2.5246	2.7558	1.0872	2.1600	3.4183	3.9197	3.4295
C3	2.4201	1.3982		1.4128	2.4493	2.8190	3.7789	4.1489	2.1793	1.0889	2.1685	3.4351	3.9069
C4	2.7895	2.4357	1.4128		1.4061	2.4278	4.2373	4.9372	3.4347	2.1709	1.0892	2.1685	3.4283
C5	2.4278	2.8313	2.4493	1.4061		1.4036	3.7126	4.6896	3.9180	3.4319	2.1639	1.0885	2.1841
C6	1.4074	2.4574	2.8190	2.4278	1.4036		2.4103	3.5094	3.4307	3.9079	3.4143	2.1663	1.0885
N7	1.4509	2.5246	3.7789	4.2373	3.7126	2.4103		1.2341	2.7577	4.6767	5.3263	4.5761	2.5665
O8	2.2666	2.7558	4.1489	4.9372	4.6896	3.5094	1.2341		2.4788	4.8429	6.0086	5.6423	3.7923
H9	2.1602	1.0872	2.1793	3.4347	3.9180	3.4307	2.7577	2.4788		2.5201	4.3344	5.0065	4.3063
H10	3.4120	2.1600	1.0889	2.1709	3.4319	3.9079	4.6767	4.8429	2.5201		2.4926	4.3293	4.9958
H11	3.8787	3.4183	2.1685	1.0892	2.1639	3.4143	5.3263	6.0086	4.3344	2.4926		2.4942	4.3331
H12	3.4177	3.9197	3.4351	2.1685	1.0885	2.1663	4.5761	5.6423	5.0065	4.3293	2.4942		2.5270
H13	2.1525	3.4295	3.9069	3.4283	2.1841	1.0885	2.5665	3.7923	4.3063	4.9958	4.3331	2.5270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.911	C1	C2	H9	119.060
C1	C6	C5	119.463	C1	C6	H13	118.622
C1	N7	O8	114.931	C2	C1	C6	121.297
C2	C1	N7	123.740	C2	C3	C4	120.109
C2	C3	H10	120.051	C3	C2	H9	122.028
C3	C4	C5	120.664	C3	C4	H11	119.600
C4	C3	H10	119.840	C4	C5	C6	119.555
C4	C5	H12	120.222	C5	C4	H11	119.736
C5	C6	H13	121.914	C6	C1	N7	114.963
C6	C5	H12	120.223

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/CEP-121G*

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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Number	Element	Mulliken
1	C	-0.001
2	C	-0.299
3	C	-0.157
4	C	-0.207
5	C	-0.178
6	C	-0.241
7	N	0.262
8	O	-0.271
9	H	0.226
10	H	0.219
11	H	0.213
12	H	0.221
13	H	0.213

	x	y	z	Total
	1.230	-3.744	0.000	3.941
CHELPG
AIM
ESP

	x	y	z
x	13.256	-1.837	0.000
y	-1.837	16.025	0.000
z	0.000	0.000	5.278

<r²>	197.552
(<r²>)^1/2	14.055

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)