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	hartrees
Energy at 0K	-361.180373
Energy at 298.15K
HF Energy	-361.180373
Nuclear repulsion energy	325.591346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3096	6.67
2	A'	3228	3092	7.31
3	A'	3218	3082	6.59
4	A'	3212	3076	4.92
5	A'	3200	3065	0.44
6	A'	1693	1621	62.15
7	A'	1662	1592	1.97
8	A'	1627	1558	138.20
9	A'	1506	1442	5.36
10	A'	1492	1429	21.66
11	A'	1393	1334	12.76
12	A'	1327	1271	5.72
13	A'	1204	1153	37.60
14	A'	1181	1131	0.76
15	A'	1143	1094	110.47
16	A'	1097	1050	6.13
17	A'	1044	1000	4.49
18	A'	1019	975	0.38
19	A'	844	808	30.49
20	A'	686	657	7.96
21	A'	618	591	0.04
22	A'	449	430	0.73
23	A'	257	246	2.28
24	A"	1021	978	0.62
25	A"	997	955	0.06
26	A"	972	931	3.67
27	A"	881	844	0.00
28	A"	793	760	42.91
29	A"	707	677	20.42
30	A"	480	460	1.05
31	A"	420	403	0.00
32	A"	251	240	0.37
33	A"	117	112	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.048	-0.323
C3	-0.755	-1.675
C4	0.575	-2.100
C5	1.616	-1.178
C6	1.327	0.180
N7	-0.199	2.019
O8	-1.353	2.370
H9	-2.065	0.053
H10	-1.556	-2.407
H11	0.798	-3.162
H12	2.646	-1.518
H13	2.105	0.936

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3944	2.3928	2.7566	2.3995	1.3904	1.4365	2.2311	2.1355	3.3820	3.8422	3.3868	2.1323
C2	1.3944		1.3827	2.4066	2.7978	2.4276	2.4914	2.7108	1.0846	2.1443	3.3863	3.8826	3.3955
C3	2.3928	1.3827		1.3963	2.4222	2.7875	3.7349	4.0888	2.1688	1.0852	2.1502	3.4042	3.8721
C4	2.7566	2.4066	1.3963		1.3904	2.4001	4.1907	4.8682	3.4072	2.1529	1.0856	2.1507	3.3995
C5	2.3995	2.7978	2.4222	1.3904		1.3879	3.6757	4.6262	3.8817	3.4014	2.1467	1.0848	2.1696
C6	1.3904	2.4276	2.7875	2.4001	1.3879		2.3894	3.4609	3.3943	3.8727	3.3837	2.1502	1.0853
N7	1.4365	2.4914	3.7349	4.1907	3.6757	2.3894		1.2063	2.7104	4.6289	5.2761	4.5390	2.5457
O8	2.2311	2.7108	4.0888	4.8682	4.6262	3.4609	1.2063		2.4239	4.7814	5.9359	5.5776	3.7436
H9	2.1355	1.0846	2.1688	3.4072	3.8817	3.3943	2.7104	2.4239		2.5125	4.3056	4.9665	4.2628
H10	3.3820	2.1443	1.0852	2.1529	3.4014	3.8727	4.6289	4.7814	2.5125		2.4716	4.2945	4.9574
H11	3.8422	3.3863	2.1502	1.0856	2.1467	3.3837	5.2761	5.9359	4.3056	2.4716		2.4736	4.3018
H12	3.3868	3.8826	3.4042	2.1507	1.0848	2.1502	4.5390	5.5776	4.9665	4.2945	2.4736		2.5131
H13	2.1323	3.3955	3.8721	3.3995	2.1696	1.0853	2.5457	3.7436	4.2628	4.9574	4.3018	2.5131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.997	C1	C2	H9	118.417
C1	C6	C5	119.458	C1	C6	H13	118.399
C1	N7	O8	114.897	C2	C1	C6	121.318
C2	C1	N7	123.295	C2	C3	C4	119.989
C2	C3	H10	120.179	C3	C2	H9	122.587
C3	C4	C5	120.726	C3	C4	H11	119.555
C4	C3	H10	119.833	C4	C5	C6	119.512
C4	C5	H12	120.163	C5	C4	H11	119.719
C5	C6	H13	122.143	C6	C1	N7	115.386
C6	C5	H12	120.326

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	0.309
2	C	-0.189
3	C	-0.126
4	C	-0.123
5	C	-0.130
6	C	-0.165
7	N	-0.049
8	O	-0.252
9	H	0.155
10	H	0.140
11	H	0.141
12	H	0.140
13	H	0.148

	x	y	z	Total
	1.091	-3.366	0.000	3.538
CHELPG
AIM
ESP

	x	y	z
x	12.281	-1.631	0.000
y	-1.631	14.893	0.000
z	0.000	0.000	4.647

<r²>	246.906
(<r²>)^1/2	15.713

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)