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	hartrees
Energy at 0K	-361.565394
Energy at 298.15K
HF Energy	-361.565394
Nuclear repulsion energy	323.436979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3116	5.39
2	A'	3207	3111	9.63
3	A'	3197	3101	9.01
4	A'	3189	3094	7.12
5	A'	3178	3082	0.60
6	A'	1663	1613	19.75
7	A'	1646	1597	3.06
8	A'	1600	1552	164.85
9	A'	1495	1451	6.68
10	A'	1481	1436	27.26
11	A'	1379	1338	12.90
12	A'	1322	1282	6.80
13	A'	1189	1153	27.70
14	A'	1171	1136	0.91
15	A'	1128	1094	116.40
16	A'	1087	1055	6.95
17	A'	1035	1004	5.15
18	A'	1015	985	1.03
19	A'	833	808	33.60
20	A'	681	661	8.94
21	A'	622	603	0.09
22	A'	446	433	0.88
23	A'	258	250	2.28
24	A"	1029	998	0.16
25	A"	1012	982	0.01
26	A"	975	946	2.68
27	A"	875	848	0.00
28	A"	787	763	35.82
29	A"	702	681	20.77
30	A"	480	466	1.69
31	A"	422	410	0.00
32	A"	249	242	0.15
33	A"	120	117	0.16

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	-1.055	-0.325
C3	-0.763	-1.685
C4	0.573	-2.117
C5	1.621	-1.191
C6	1.333	0.175
N7	-0.193	2.034
O8	-1.353	2.396
H9	-2.078	0.055
H10	-1.572	-2.419
H11	0.795	-3.187
H12	2.657	-1.535
H13	2.118	0.934

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4033	2.4097	2.7775	2.4162	1.3992	1.4458	2.2480	2.1486	3.4045	3.8701	3.4092	2.1444
C2	1.4033		1.3911	2.4214	2.8129	2.4397	2.5110	2.7369	1.0912	2.1573	3.4079	3.9046	3.4138
C3	2.4097	1.3911		1.4046	2.4352	2.8026	3.7620	4.1232	2.1805	1.0923	2.1642	3.4241	3.8939
C4	2.7775	2.4214	1.4046		1.3988	2.4150	4.2208	4.9069	3.4271	2.1663	1.0925	2.1642	3.4202
C5	2.4162	2.8129	2.4352	1.3988		1.3962	3.6997	4.6596	3.9033	3.4213	2.1604	1.0918	2.1823
C6	1.3992	2.4397	2.8026	2.4150	1.3962		2.4044	3.4851	3.4132	3.8948	3.4050	2.1630	1.0920
N7	1.4458	2.5110	3.7620	4.2208	3.6997	2.4044		1.2156	2.7333	4.6615	5.3131	4.5670	2.5592
O8	2.2480	2.7369	4.1232	4.9069	4.6596	3.4851	1.2156		2.4510	4.8200	5.9818	5.6156	3.7666
H9	2.1486	1.0912	2.1805	3.4271	3.9033	3.4132	2.7333	2.4510		2.5250	4.3314	4.9951	4.2875
H10	3.4045	2.1573	1.0923	2.1663	3.4213	3.8948	4.6615	4.8200	2.5250		2.4882	4.3209	4.9862
H11	3.8701	3.4079	2.1642	1.0925	2.1604	3.4050	5.3131	5.9818	4.3314	2.4882		2.4898	4.3283
H12	3.4092	3.9046	3.4241	2.1642	1.0918	2.1630	4.5670	5.6156	4.9951	4.3209	2.4898		2.5271
H13	2.1444	3.4138	3.8939	3.4202	2.1823	1.0920	2.5592	3.7666	4.2875	4.9862	4.3283	2.5271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.156	C1	C2	H9	118.401
C1	C6	C5	119.615	C1	C6	H13	118.283
C1	N7	O8	115.002	C2	C1	C6	121.044
C2	C1	N7	123.597	C2	C3	C4	120.022
C2	C3	H10	120.136	C3	C2	H9	122.443
C3	C4	C5	120.612	C3	C4	H11	119.629
C4	C3	H10	119.842	C4	C5	C6	119.551
C4	C5	H12	120.171	C5	C4	H11	119.759
C5	C6	H13	122.102	C6	C1	N7	115.359
C6	C5	H12	120.278

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/cc-pVDZ

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	-0.033
2	C	0.087
3	C	0.046
4	C	0.046
5	C	0.046
6	C	0.086
7	N	-0.018
8	O	-0.176
9	H	-0.018
10	H	-0.015
11	H	-0.015
12	H	-0.016
13	H	-0.021

	x	y	z	Total
	1.109	-3.324	0.000	3.504
CHELPG
AIM
ESP

	x	y	z
x	12.656	-1.650	0.000
y	-1.650	15.030	0.000
z	0.000	0.000	4.160

<r²>	250.540
(<r²>)^1/2	15.828

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)