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	hartrees
Energy at 0K	-361.149814
Energy at 298.15K
HF Energy	-361.149814
Nuclear repulsion energy	325.568349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3094	6.80
2	A'	3229	3090	6.51
3	A'	3218	3080	5.81
4	A'	3212	3074	4.27
5	A'	3201	3063	0.49
6	A'	1696	1623	64.53
7	A'	1665	1593	1.74
8	A'	1630	1560	134.84
9	A'	1506	1442	5.18
10	A'	1493	1429	21.10
11	A'	1393	1333	12.82
12	A'	1327	1270	5.64
13	A'	1204	1152	38.07
14	A'	1181	1130	0.83
15	A'	1143	1094	109.23
16	A'	1097	1050	6.16
17	A'	1045	1000	4.59
18	A'	1018	975	0.31
19	A'	844	808	30.72
20	A'	685	656	7.80
21	A'	616	590	0.03
22	A'	448	429	0.76
23	A'	257	246	2.24
24	A"	1021	977	0.58
25	A"	997	954	0.06
26	A"	972	931	3.69
27	A"	880	843	0.00
28	A"	793	759	43.37
29	A"	707	677	20.63
30	A"	480	459	1.11
31	A"	420	402	0.00
32	A"	251	240	0.35
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	1.326	0.180
N7	-0.199	2.020
O8	-1.353	2.370
H9	-2.066	0.053
H10	-1.556	-2.407
H11	0.798	-3.163
H12	2.646	-1.518
H13	2.105	0.936

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3943	2.3928	2.7565	2.3994	1.3903	1.4376	2.2312	2.1360	3.3821	3.8424	3.3870	2.1326
C2	1.3943		1.3829	2.4066	2.7978	2.4275	2.4923	2.7109	1.0849	2.1446	3.3867	3.8828	3.3958
C3	2.3928	1.3829		1.3962	2.4220	2.7875	3.7360	4.0891	2.1688	1.0855	2.1504	3.4043	3.8724
C4	2.7565	2.4066	1.3962		1.3904	2.4002	4.1917	4.8683	3.4073	2.1531	1.0858	2.1510	3.3997
C5	2.3994	2.7978	2.4220	1.3904		1.3880	3.6765	4.6262	3.8819	3.4016	2.1468	1.0850	2.1697
C6	1.3903	2.4275	2.7875	2.4002	1.3880		2.3900	3.4608	3.3947	3.8729	3.3840	2.1505	1.0856
N7	1.4376	2.4923	3.7360	4.1917	3.6765	2.3900		1.2061	2.7119	4.6301	5.2773	4.5399	2.5462
O8	2.2312	2.7109	4.0891	4.8683	4.6262	3.4608	1.2061		2.4247	4.7818	5.9363	5.5778	3.7437
H9	2.1360	1.0849	2.1688	3.4073	3.8819	3.3947	2.7119	2.4247		2.5123	4.3058	4.9669	4.2636
H10	3.3821	2.1446	1.0855	2.1531	3.4016	3.8729	4.6301	4.7818	2.5123		2.4719	4.2949	4.9578
H11	3.8424	3.3867	2.1504	1.0858	2.1468	3.3840	5.2773	5.9363	4.3058	2.4719		2.4739	4.3022
H12	3.3870	3.8828	3.4043	2.1510	1.0850	2.1505	4.5399	5.5778	4.9669	4.2949	2.4739		2.5131
H13	2.1326	3.3958	3.8724	3.3997	2.1697	1.0856	2.5462	3.7437	4.2636	4.9578	4.3022	2.5131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.989	C1	C2	H9	118.458
C1	C6	C5	119.453	C1	C6	H13	118.420
C1	N7	O8	114.851	C2	C1	C6	121.329
C2	C1	N7	123.303	C2	C3	C4	119.991
C2	C3	H10	120.170	C3	C2	H9	122.553
C3	C4	C5	120.726	C3	C4	H11	119.557
C4	C3	H10	119.839	C4	C5	C6	119.512
C4	C5	H12	120.169	C5	C4	H11	119.717
C5	C6	H13	122.127	C6	C1	N7	115.368
C6	C5	H12	120.320

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/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	0.308
2	C	-0.190
3	C	-0.127
4	C	-0.125
5	C	-0.131
6	C	-0.167
7	N	-0.047
8	O	-0.254
9	H	0.157
10	H	0.142
11	H	0.142
12	H	0.142
13	H	0.150

	x	y	z	Total
	1.083	-3.346	0.000	3.516
CHELPG
AIM
ESP

	x	y	z
x	12.262	-1.621	0.000
y	-1.621	14.846	0.000
z	0.000	0.000	4.654

<r²>	246.925
(<r²>)^1/2	15.714

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)