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	hartrees
Energy at 0K	-361.439061
Energy at 298.15K
HF Energy	-361.439061
Nuclear repulsion energy	323.553469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3104	15.30
2	A'	3146	3102	13.84
3	A'	3136	3092	11.06
4	A'	3129	3085	6.41
5	A'	3118	3075	1.49
6	A'	1602	1580	1.53
7	A'	1593	1571	1.36
8	A'	1524	1503	154.60
9	A'	1467	1446	9.72
10	A'	1445	1425	65.24
11	A'	1357	1338	13.02
12	A'	1312	1294	8.32
13	A'	1172	1156	5.02
14	A'	1164	1147	0.88
15	A'	1085	1070	140.40
16	A'	1075	1060	20.11
17	A'	1017	1003	8.77
18	A'	1001	987	3.44
19	A'	806	795	48.04
20	A'	671	662	6.79
21	A'	613	605	0.20
22	A'	434	428	2.02
23	A'	250	247	1.85
24	A"	995	981	0.15
25	A"	979	965	0.00
26	A"	942	929	3.32
27	A"	844	832	0.00
28	A"	761	751	43.86
29	A"	681	672	27.62
30	A"	456	450	1.90
31	A"	406	400	0.00
32	A"	230	227	0.25
33	A"	108	107	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.057	-0.325
C3	-0.770	-1.683
C4	0.563	-2.119
C5	1.613	-1.198
C6	1.331	0.166
N7	-0.180	2.033
O8	-1.339	2.415
H9	-2.076	0.050
H10	-1.575	-2.412
H11	0.780	-3.183
H12	2.642	-1.545
H13	2.116	0.917

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4018	2.4043	2.7716	2.4119	1.3985	1.4494	2.2592	2.1462	3.3942	3.8578	3.3998	2.1402
C2	1.4018		1.3875	2.4172	2.8095	2.4383	2.5162	2.7547	1.0853	2.1496	3.3974	3.8950	3.4075
C3	2.4043	1.3875		1.4026	2.4318	2.7982	3.7623	4.1370	2.1695	1.0862	2.1569	3.4145	3.8837
C4	2.7716	2.4172	1.4026		1.3964	2.4100	4.2179	4.9165	3.4157	2.1584	1.0863	2.1563	3.4092
C5	2.4119	2.8095	2.4318	1.3964		1.3926	3.6955	4.6654	3.8942	3.4115	2.1531	1.0856	2.1734
C6	1.3985	2.4383	2.7982	2.4100	1.3926		2.4023	3.4908	3.4087	3.8844	3.3941	2.1551	1.0861
N7	1.4494	2.5162	3.7623	4.2179	3.6955	2.4023		1.2195	2.7435	4.6585	5.3039	4.5570	2.5533
O8	2.2592	2.7547	4.1370	4.9165	4.6654	3.4908	1.2195		2.4775	4.8324	5.9855	5.6146	3.7654
H9	2.1462	1.0853	2.1695	3.4157	3.8942	3.4087	2.7435	2.4775		2.5117	4.3134	4.9798	4.2803
H10	3.3942	2.1496	1.0862	2.1584	3.4115	3.8844	4.6585	4.8324	2.5117		2.4780	4.3052	4.9699
H11	3.8578	3.3974	2.1569	1.0863	2.1531	3.3941	5.3039	5.9855	4.3134	2.4780		2.4804	4.3120
H12	3.3998	3.8950	3.4145	2.1563	1.0856	2.1551	4.5570	5.6146	4.9798	4.3052	2.4804		2.5169
H13	2.1402	3.4075	3.8837	3.4092	2.1734	1.0861	2.5533	3.7654	4.2803	4.9699	4.3120	2.5169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.078	C1	C2	H9	118.747
C1	C6	C5	119.566	C1	C6	H13	118.399
C1	N7	O8	115.393	C2	C1	C6	121.087
C2	C1	N7	123.892	C2	C3	C4	120.071
C2	C3	H10	120.188	C3	C2	H9	122.175
C3	C4	C5	120.637	C3	C4	H11	119.599
C4	C3	H10	119.742	C4	C5	C6	119.562
C4	C5	H12	120.116	C5	C4	H11	119.765
C5	C6	H13	122.035	C6	C1	N7	115.021
C6	C5	H12	120.323

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/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	0.061
2	C	-0.096
3	C	-0.088
4	C	-0.074
5	C	-0.092
6	C	-0.070
7	N	0.040
8	O	-0.199
9	H	0.101
10	H	0.107
11	H	0.106
12	H	0.106
13	H	0.097

	x	y	z	Total
	1.128	-3.629	0.000	3.800
CHELPG
AIM
ESP

	x	y	z
x	13.443	-1.786	0.000
y	-1.786	16.578	0.000
z	0.000	0.000	5.639

<r²>	250.741
(<r²>)^1/2	15.835

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)