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	hartrees
Energy at 0K	-356.840444
Energy at 298.15K
HF Energy	-356.840444
Nuclear repulsion energy	314.351851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3403	1.59
2	A'	3393	3393	6.99
3	A'	3385	3385	4.32
4	A'	3377	3377	1.25
5	A'	3364	3364	5.24
6	A'	1685	1685	0.54
7	A'	1677	1677	7.21
8	A'	1568	1568	9.52
9	A'	1537	1537	17.50
10	A'	1482	1482	20.38
11	A'	1368	1368	3.68
12	A'	1361	1361	3.27
13	A'	1219	1219	0.12
14	A'	1213	1213	0.16
15	A'	1121	1121	13.52
16	A'	1087	1087	73.22
17	A'	1062	1062	0.34
18	A'	1035	1035	1.78
19	A'	780	780	49.66
20	A'	654	654	3.44
21	A'	630	630	0.03
22	A'	392	392	6.77
23	A'	194	194	0.34
24	A"	1013	1013	0.02
25	A"	995	995	0.00
26	A"	940	940	1.15
27	A"	872	872	0.00
28	A"	748	748	28.61
29	A"	702	702	5.95
30	A"	443	443	0.32
31	A"	403	403	0.00
32	A"	194	194	0.53
33	A"	92	92	0.23

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.022	-0.390
C3	-0.672	-1.757
C4	0.696	-2.137
C5	1.715	-1.151
C6	1.369	0.221
N7	-0.309	2.150
O8	-1.590	2.362
H9	-2.077	-0.059
H10	-1.458	-2.533
H11	0.968	-3.207
H12	2.776	-1.455
H13	2.148	1.006

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4203	2.4482	2.8208	2.4486	1.4200	1.5834	2.3759	2.1783	3.4527	3.9251	3.4524	2.1864
C2	1.4203		1.4118	2.4502	2.8406	2.4680	2.6379	2.8099	1.1062	2.1872	3.4493	3.9448	3.4631
C3	2.4482	1.4118		1.4197	2.4626	2.8428	3.9242	4.2207	2.2047	1.1044	2.1888	3.4614	3.9477
C4	2.8208	2.4502	1.4197		1.4175	2.4521	4.4028	5.0465	3.4656	2.1907	1.1044	2.1888	3.4613
C5	2.4486	2.8406	2.4626	1.4175		1.4150	3.8717	4.8235	3.9464	3.4611	2.1875	1.1042	2.1995
C6	1.4200	2.4680	2.8428	2.4521	1.4150		2.5565	3.6528	3.4580	3.9472	3.4516	2.1886	1.1051
N7	1.5834	2.6379	3.9242	4.4028	3.8717	2.5565		1.2992	2.8297	4.8219	5.5070	4.7449	2.7099
O8	2.3759	2.8099	4.2207	5.0465	4.8235	3.6528	1.2992		2.4694	4.8967	6.1287	5.8000	3.9767
H9	2.1783	1.1062	2.2047	3.4656	3.9464	3.4580	2.8297	2.4694		2.5503	4.3802	5.0505	4.3572
H10	3.4527	2.1872	1.1044	2.1907	3.4611	3.9472	4.8219	4.8967	2.5503		2.5184	4.3696	5.0522
H11	3.9251	3.4493	2.1888	1.1044	2.1875	3.4516	5.5070	6.1287	4.3802	2.5184		2.5175	4.3746
H12	3.4524	3.9448	3.4614	2.1888	1.1042	2.1886	4.7449	5.8000	5.0505	4.3696	2.5175		2.5398
H13	2.1864	3.4631	3.9477	3.4613	2.1995	1.1051	2.7099	3.9767	4.3572	5.0522	4.3746	2.5398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.643	C1	C2	H9	118.598
C1	C6	C5	119.473	C1	C6	H13	119.448
C1	N7	O8	110.633	C2	C1	C6	120.666
C2	C1	N7	122.760	C2	C3	C4	119.844
C2	C3	H10	120.244	C3	C2	H9	121.758
C3	C4	C5	120.449	C3	C4	H11	119.747
C4	C3	H10	119.912	C4	C5	C6	119.924
C4	C5	H12	119.940	C5	C4	H11	119.804
C5	C6	H13	121.078	C6	C1	N7	116.573
C6	C5	H12	120.136

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/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	0.025
2	C	-0.077
3	C	-0.072
4	C	-0.068
5	C	-0.073
6	C	-0.071
7	N	-0.029
8	O	-0.068
9	H	0.091
10	H	0.084
11	H	0.084
12	H	0.084
13	H	0.091

	x	y	z	Total
	0.464	-2.027	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	8.646	-1.637	0.000
y	-1.637	10.497	0.000
z	0.000	0.000	1.375

<r²>	261.522
(<r²>)^1/2	16.172

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)