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	hartrees
Energy at 0K	-361.240000
Energy at 298.15K
HF Energy	-361.240000
Nuclear repulsion energy	325.540008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3096	8.66
2	A'	3221	3093	6.47
3	A'	3211	3084	6.25
4	A'	3205	3078	5.26
5	A'	3193	3067	0.47
6	A'	1693	1626	58.96
7	A'	1665	1599	2.55
8	A'	1628	1563	156.52
9	A'	1508	1449	5.65
10	A'	1494	1435	24.14
11	A'	1392	1337	14.19
12	A'	1333	1280	6.53
13	A'	1204	1156	34.62
14	A'	1182	1136	1.29
15	A'	1142	1097	118.69
16	A'	1099	1055	7.59
17	A'	1045	1003	5.43
18	A'	1020	980	0.76
19	A'	845	811	33.50
20	A'	689	662	9.24
21	A'	623	598	0.07
22	A'	451	433	0.81
23	A'	260	250	2.34
24	A"	1028	988	0.28
25	A"	1014	974	0.01
26	A"	974	936	4.47
27	A"	875	840	0.00
28	A"	786	755	56.64
29	A"	703	675	31.50
30	A"	476	457	2.95
31	A"	421	404	0.00
32	A"	249	239	0.10
33	A"	116	112	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.050	-0.322
C3	-0.759	-1.674
C4	0.570	-2.103
C5	1.612	-1.182
C6	1.326	0.176
N7	-0.194	2.020
O8	-1.343	2.379
H9	-2.067	0.054
H10	-1.562	-2.404
H11	0.790	-3.165
H12	2.641	-1.524
H13	2.104	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3947	2.3936	2.7579	2.4003	1.3906	1.4370	2.2330	2.1365	3.3819	3.8429	3.3869	2.1309
C2	1.3947		1.3828	2.4070	2.7977	2.4272	2.4936	2.7178	1.0841	2.1436	3.3862	3.8818	3.3941
C3	2.3936	1.3828		1.3965	2.4221	2.7874	3.7370	4.0957	2.1670	1.0846	2.1501	3.4036	3.8713
C4	2.7579	2.4070	1.3965		1.3905	2.4005	4.1924	4.8735	3.4062	2.1528	1.0849	2.1503	3.3995
C5	2.4003	2.7977	2.4221	1.3905		1.3881	3.6763	4.6285	3.8812	3.4010	2.1462	1.0841	2.1697
C6	1.3906	2.4272	2.7874	2.4005	1.3881		2.3892	3.4611	3.3945	3.8719	3.3834	2.1497	1.0847
N7	1.4370	2.4936	3.7370	4.1924	3.6763	2.3892		1.2046	2.7152	4.6303	5.2772	4.5384	2.5430
O8	2.2330	2.7178	4.0957	4.8735	4.6285	3.4611	1.2046		2.4357	4.7885	5.9408	5.5782	3.7397
H9	2.1365	1.0841	2.1670	3.4062	3.8812	3.3945	2.7152	2.4357		2.5091	4.3038	4.9653	4.2623
H10	3.3819	2.1436	1.0846	2.1528	3.4010	3.8719	4.6303	4.7885	2.5091		2.4719	4.2938	4.9559
H11	3.8429	3.3862	2.1501	1.0849	2.1462	3.3834	5.2772	5.9408	4.3038	2.4719		2.4732	4.3014
H12	3.3869	3.8818	3.4036	2.1503	1.0841	2.1497	4.5384	5.5782	4.9653	4.2938	2.4732		2.5132
H13	2.1309	3.3941	3.8713	3.3995	2.1697	1.0847	2.5430	3.7397	4.2623	4.9559	4.3014	2.5132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.036	C1	C2	H9	118.529
C1	C6	C5	119.500	C1	C6	H13	118.311
C1	N7	O8	115.132	C2	C1	C6	121.252
C2	C1	N7	123.422	C2	C3	C4	119.996
C2	C3	H10	120.149	C3	C2	H9	122.435
C3	C4	C5	120.699	C3	C4	H11	119.577
C4	C3	H10	119.855	C4	C5	C6	119.517
C4	C5	H12	120.170	C5	C4	H11	119.724
C5	C6	H13	122.189	C6	C1	N7	115.325
C6	C5	H12	120.313

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.042
2	C	0.000
3	C	-0.112
4	C	-0.080
5	C	-0.106
6	C	-0.027
7	N	-0.028
8	O	-0.212
9	H	0.130
10	H	0.119
11	H	0.119
12	H	0.118
13	H	0.121

	x	y	z	Total
	1.130	-3.496	0.000	3.675
CHELPG
AIM
ESP

	x	y	z
x	12.564	-1.633	0.000
y	-1.633	14.949	0.000
z	0.000	0.000	4.704

<r²>	247.664
(<r²>)^1/2	15.737

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)