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	hartrees
Energy at 0K	-361.241469
Energy at 298.15K
HF Energy	-361.241469
Nuclear repulsion energy	323.211131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3106	14.34
2	A'	3122	3101	7.64
3	A'	3114	3093	4.07
4	A'	3108	3088	2.80
5	A'	3098	3078	0.98
6	A'	1593	1582	1.25
7	A'	1584	1574	1.03
8	A'	1508	1498	157.89
9	A'	1449	1439	8.56
10	A'	1428	1418	68.43
11	A'	1362	1353	14.34
12	A'	1289	1280	7.62
13	A'	1157	1150	13.72
14	A'	1146	1138	1.05
15	A'	1081	1074	158.08
16	A'	1062	1056	9.62
17	A'	1009	1002	9.45
18	A'	991	984	2.16
19	A'	805	800	44.15
20	A'	661	657	6.50
21	A'	599	595	0.18
22	A'	430	428	1.40
23	A'	246	244	1.66
24	A"	987	980	0.06
25	A"	968	961	0.02
26	A"	930	924	3.48
27	A"	835	830	0.01
28	A"	755	750	52.27
29	A"	673	669	26.20
30	A"	450	447	1.88
31	A"	401	398	0.00
32	A"	229	227	0.42
33	A"	106	105	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.058	-0.325
C3	-0.768	-1.683
C4	0.567	-2.118
C5	1.618	-1.195
C6	1.333	0.170
N7	-0.182	2.031
O8	-1.347	2.411
H9	-2.082	0.051
H10	-1.575	-2.417
H11	0.786	-3.186
H12	2.651	-1.543
H13	2.120	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4030	2.4052	2.7721	2.4133	1.3999	1.4470	2.2603	2.1516	3.3998	3.8629	3.4059	2.1458
C2	1.4030		1.3888	2.4196	2.8135	2.4423	2.5141	2.7514	1.0906	2.1546	3.4037	3.9036	3.4157
C3	2.4052	1.3888		1.4040	2.4348	2.8016	3.7606	4.1351	2.1763	1.0907	2.1615	3.4214	3.8920
C4	2.7721	2.4196	1.4040		1.3977	2.4120	4.2161	4.9165	3.4237	2.1632	1.0908	2.1611	3.4163
C5	2.4133	2.8135	2.4348	1.3977		1.3940	3.6945	4.6682	3.9035	3.4183	2.1578	1.0901	2.1793
C6	1.3999	2.4423	2.8016	2.4120	1.3940		2.4007	3.4942	3.4171	3.8923	3.4002	2.1604	1.0910
N7	1.4470	2.5141	3.7606	4.2161	3.6945	2.4007		1.2252	2.7435	4.6613	5.3066	4.5607	2.5545
O8	2.2603	2.7514	4.1351	4.9165	4.6682	3.4942	1.2252		2.4710	4.8333	5.9898	5.6226	3.7723
H9	2.1516	1.0906	2.1763	3.4237	3.9035	3.4171	2.7435	2.4710		2.5200	4.3250	4.9936	4.2918
H10	3.3998	2.1546	1.0907	2.1632	3.4183	3.8923	4.6613	4.8333	2.5200		2.4830	4.3151	4.9827
H11	3.8629	3.4037	2.1615	1.0908	2.1578	3.4002	5.3066	5.9898	4.3250	2.4830		2.4857	4.3227
H12	3.4059	3.9036	3.4214	2.1611	1.0901	2.1604	4.5607	5.6226	4.9936	4.3151	2.4857		2.5245
H13	2.1458	3.4157	3.8920	3.4163	2.1793	1.0910	2.5545	3.7723	4.2918	4.9827	4.3227	2.5245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.972	C1	C2	H9	118.746
C1	C6	C5	119.486	C1	C6	H13	118.426
C1	N7	O8	115.283	C2	C1	C6	121.231
C2	C1	N7	123.802	C2	C3	C4	120.078
C2	C3	H10	120.199	C3	C2	H9	122.282
C3	C4	C5	120.694	C3	C4	H11	119.561
C4	C3	H10	119.723	C4	C5	C6	119.539
C4	C5	H12	120.107	C5	C4	H11	119.745
C5	C6	H13	122.088	C6	C1	N7	114.968
C6	C5	H12	120.353

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.773
2	C	-0.596
3	C	-0.372
4	C	-0.549
5	C	-0.427
6	C	-0.812
7	N	-0.281
8	O	-0.404
9	H	0.564
10	H	0.503
11	H	0.553
12	H	0.461
13	H	0.587

	x	y	z	Total
	1.156	-3.786	0.000	3.959
CHELPG
AIM
ESP

	x	y	z
x	14.334	-1.833	0.000
y	-1.833	17.856	0.000
z	0.000	0.000	7.233

<r²>	251.396
(<r²>)^1/2	15.855

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)