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	hartrees
Energy at 0K	-359.410663
Energy at 298.15K
HF Energy	-359.410663
Nuclear repulsion energy	323.578510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3276	4.91
2	A'	3269	3269	1.39
3	A'	3257	3257	4.00
4	A'	3249	3249	4.93
5	A'	3233	3233	0.62
6	A'	1665	1665	4.08
7	A'	1655	1655	9.65
8	A'	1552	1552	8.04
9	A'	1530	1530	16.64
10	A'	1411	1411	38.16
11	A'	1381	1381	34.97
12	A'	1351	1351	14.25
13	A'	1245	1245	0.16
14	A'	1240	1240	1.25
15	A'	1144	1144	122.91
16	A'	1130	1130	9.16
17	A'	1066	1066	8.56
18	A'	1047	1047	0.42
19	A'	821	821	34.73
20	A'	688	688	13.26
21	A'	658	658	0.07
22	A'	461	461	0.54
23	A'	273	273	2.51
24	A"	1096	1096	2.22
25	A"	1073	1073	0.02
26	A"	1026	1026	8.85
27	A"	915	915	0.04
28	A"	823	823	49.32
29	A"	741	741	63.20
30	A"	504	504	4.92
31	A"	441	441	0.00
32	A"	259	259	0.06
33	A"	132	132	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	-1.023	-0.344
C3	-0.706	-1.694
C4	0.634	-2.093
C5	1.654	-1.143
C6	1.334	0.210
N7	-0.245	2.035
O8	-1.472	2.324
H9	-2.043	0.013
H10	-1.493	-2.438
H11	0.880	-3.148
H12	2.690	-1.458
H13	2.101	0.974

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3932	2.4016	2.7677	2.4042	1.3906	1.4542	2.2660	2.1265	3.3861	3.8510	3.3875	2.1336
C2	1.3932		1.3862	2.4084	2.7936	2.4215	2.5035	2.7060	1.0811	2.1454	3.3879	3.8760	3.3906
C3	2.4016	1.3862		1.3978	2.4235	2.7907	3.7574	4.0903	2.1681	1.0828	2.1513	3.4041	3.8727
C4	2.7677	2.4084	1.3978		1.3937	2.4069	4.2201	4.8931	3.4056	2.1543	1.0833	2.1521	3.3998
C5	2.4042	2.7936	2.4235	1.3937		1.3906	3.7023	4.6687	3.8738	3.4027	2.1487	1.0825	2.1643
C6	1.3906	2.4215	2.7907	2.4069	1.3906		2.4133	3.5138	3.3834	3.8735	3.3883	2.1491	1.0824
N7	1.4542	2.5035	3.7574	4.2201	3.7023	2.4133		1.2613	2.7065	4.6437	5.3032	4.5618	2.5741
O8	2.2660	2.7060	4.0903	4.8931	4.6687	3.5138	1.2613		2.3808	4.7618	5.9558	5.6236	3.8195
H9	2.1265	1.0811	2.1681	3.4056	3.8738	3.3834	2.7065	2.3808		2.5115	4.3049	4.9563	4.2541
H10	3.3861	2.1454	1.0828	2.1543	3.4027	3.8735	4.6437	4.7618	2.5115		2.4766	4.2961	4.9555
H11	3.8510	3.3879	2.1513	1.0833	2.1487	3.3883	5.3032	5.9558	4.3049	2.4766		2.4764	4.2990
H12	3.3875	3.8760	3.4041	2.1521	1.0825	2.1491	4.5618	5.6236	4.9563	4.2961	2.4764		2.5023
H13	2.1336	3.3906	3.8727	3.3998	2.1643	1.0824	2.5741	3.8195	4.2541	4.9555	4.2990	2.5023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.551	C1	C2	H9	117.948
C1	C6	C5	119.645	C1	C6	H13	118.726
C1	N7	O8	112.928	C2	C1	C6	120.885
C2	C1	N7	123.079	C2	C3	C4	119.787
C2	C3	H10	120.179	C3	C2	H9	122.501
C3	C4	C5	120.492	C3	C4	H11	119.708
C4	C3	H10	120.034	C4	C5	C6	119.641
C4	C5	H12	120.188	C5	C4	H11	119.800
C5	C6	H13	121.629	C6	C1	N7	116.037
C6	C5	H12	120.171

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/3-21G

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	0.150
2	C	-0.184
3	C	-0.226
4	C	-0.201
5	C	-0.226
6	C	-0.175
7	N	-0.081
8	O	-0.274
9	H	0.255
10	H	0.237
11	H	0.237
12	H	0.236
13	H	0.251

	x	y	z	Total
	1.293	-3.430	0.000	3.666
CHELPG
AIM
ESP

	x	y	z
x	11.394	-1.646	0.000
y	-1.646	13.005	0.000
z	0.000	0.000	2.723

<r²>	249.367
(<r²>)^1/2	15.791

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)