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	hartrees
Energy at 0K	-356.624042
Energy at 298.15K
HF Energy	-356.624042
Nuclear repulsion energy	318.494802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3114	5.59
2	A'	3516	3105	20.37
3	A'	3508	3098	8.89
4	A'	3501	3092	4.36
5	A'	3491	3083	5.87
6	A'	1766	1559	0.64
7	A'	1761	1555	4.63
8	A'	1654	1460	24.43
9	A'	1602	1414	10.69
10	A'	1583	1398	15.61
11	A'	1405	1241	3.28
12	A'	1389	1227	4.23
13	A'	1255	1109	3.89
14	A'	1250	1104	0.48
15	A'	1182	1044	68.36
16	A'	1151	1016	9.86
17	A'	1103	974	0.27
18	A'	1071	945	0.59
19	A'	840	742	33.08
20	A'	679	600	5.72
21	A'	651	575	0.01
22	A'	433	382	2.17
23	A'	215	190	0.50
24	A"	1077	951	0.02
25	A"	1059	935	0.01
26	A"	999	882	1.85
27	A"	922	814	0.00
28	A"	799	706	30.20
29	A"	743	656	8.94
30	A"	479	423	0.33
31	A"	429	379	0.00
32	A"	223	197	0.78
33	A"	96	85	0.28

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.015	-0.376
C3	-0.670	-1.731
C4	0.684	-2.109
C5	1.695	-1.135
C6	1.356	0.225
N7	-0.302	2.108
O8	-1.562	2.321
H9	-2.061	-0.043
H10	-1.453	-2.499
H11	0.952	-3.172
H12	2.748	-1.439
H13	2.128	1.004

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4066	2.4242	2.7928	2.4243	1.4062	1.5395	2.3257	2.1580	3.4210	3.8890	3.4206	2.1662
C2	1.4066		1.3987	2.4272	2.8141	2.4453	2.5841	2.7518	1.0977	2.1678	3.4190	3.9100	3.4321
C3	2.4242	1.3987		1.4059	2.4391	2.8161	3.8570	4.1494	2.1877	1.0961	2.1697	3.4306	3.9127
C4	2.7928	2.4272	1.4059		1.4040	2.4289	4.3311	4.9674	3.4359	2.1719	1.0962	2.1702	3.4316
C5	2.4243	2.8141	2.4391	1.4040		1.4016	3.8085	4.7492	3.9113	3.4304	2.1686	1.0959	2.1821
C6	1.4062	2.4453	2.8161	2.4289	1.4016		2.5087	3.5930	3.4268	3.9122	3.4211	2.1693	1.0968
N7	1.5395	2.5841	3.8570	4.3311	3.8085	2.5087		1.2786	2.7782	4.7485	5.4272	4.6776	2.6689
O8	2.3257	2.7518	4.1494	4.9674	4.7492	3.5930	1.2786		2.4154	4.8211	6.0415	5.7197	3.9185
H9	2.1580	1.0977	2.1877	3.4359	3.9113	3.4268	2.7782	2.4154		2.5305	4.3442	5.0072	4.3172
H10	3.4210	2.1678	1.0961	2.1719	3.4304	3.9122	4.7485	4.8211	2.5305		2.4972	4.3323	5.0088
H11	3.8890	3.4190	2.1697	1.0962	2.1686	3.4211	5.4272	6.0415	4.3442	2.4972		2.4963	4.3384
H12	3.4206	3.9100	3.4306	2.1702	1.0959	2.1693	4.6776	5.7197	5.0072	4.3323	2.4963		2.5198
H13	2.1662	3.4321	3.9127	3.4316	2.1821	1.0968	2.6689	3.9185	4.3172	5.0088	4.3384	2.5198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.563	C1	C2	H9	118.498
C1	C6	C5	119.413	C1	C6	H13	119.355
C1	N7	O8	110.893	C2	C1	C6	120.769
C2	C1	N7	122.523	C2	C3	C4	119.862
C2	C3	H10	120.181	C3	C2	H9	121.939
C3	C4	C5	120.458	C3	C4	H11	119.745
C4	C3	H10	119.957	C4	C5	C6	119.935
C4	C5	H12	119.971	C5	C4	H11	119.797
C5	C6	H13	121.232	C6	C1	N7	116.708
C6	C5	H12	120.094

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HSEh1PBE/STO-3G

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	0.026
2	C	-0.083
3	C	-0.080
4	C	-0.075
5	C	-0.081
6	C	-0.076
7	N	-0.034
8	O	-0.072
9	H	0.100
10	H	0.092
11	H	0.091
12	H	0.091
13	H	0.100

	x	y	z	Total
	0.484	-2.126	0.000	2.181
CHELPG
AIM
ESP

	x	y	z
x	8.263	-1.416	0.000
y	-1.416	9.585	0.000
z	0.000	0.000	1.314

<r²>	254.848
(<r²>)^1/2	15.964

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)