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	hartrees
Energy at 0K	-361.427117
Energy at 298.15K
HF Energy	-361.427117
Nuclear repulsion energy	324.709382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3235	8.96
2	A'	3229	3229	1.50
3	A'	3219	3219	3.73
4	A'	3209	3209	0.69
5	A'	3198	3198	2.26
6	A'	1750	1750	105.28
7	A'	1694	1694	0.25
8	A'	1669	1669	79.96
9	A'	1515	1515	2.58
10	A'	1500	1500	16.02
11	A'	1382	1382	12.57
12	A'	1317	1317	4.79
13	A'	1202	1202	51.00
14	A'	1168	1168	1.33
15	A'	1145	1145	62.51
16	A'	1092	1092	6.83
17	A'	1049	1049	5.99
18	A'	1018	1018	0.12
19	A'	844	844	30.45
20	A'	685	685	8.59
21	A'	619	619	0.02
22	A'	450	450	0.58
23	A'	264	264	2.25
24	A"	1036	1036	0.14
25	A"	1018	1018	0.29
26	A"	978	978	2.70
27	A"	876	876	0.19
28	A"	789	789	45.54
29	A"	706	706	24.76
30	A"	481	481	3.47
31	A"	418	418	0.01
32	A"	260	260	0.03
33	A"	120	120	0.14

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.052	-0.322
C3	-0.758	-1.680
C4	0.575	-2.108
C5	1.619	-1.183
C6	1.328	0.180
N7	-0.199	2.033
O8	-1.350	2.374
H9	-2.075	0.053
H10	-1.565	-2.413
H11	0.798	-3.176
H12	2.654	-1.524
H13	2.110	0.941

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3965	2.3987	2.7646	2.4055	1.3920	1.4503	2.2325	2.1452	3.3920	3.8555	3.3971	2.1383
C2	1.3965		1.3888	2.4155	2.8056	2.4324	2.5047	2.7131	1.0901	2.1528	3.4004	3.8957	3.4051
C3	2.3987	1.3888		1.3998	2.4274	2.7943	3.7542	4.0970	2.1767	1.0906	2.1582	3.4150	3.8847
C4	2.7646	2.4155	1.3998		1.3941	2.4084	4.2125	4.8781	3.4195	2.1614	1.0909	2.1591	3.4132
C5	2.4055	2.8056	2.4274	1.3941		1.3936	3.6943	4.6334	3.8951	3.4124	2.1549	1.0901	2.1800
C6	1.3920	2.4324	2.7943	2.4084	1.3936		2.4015	3.4625	3.4058	3.8848	3.3972	2.1591	1.0912
N7	1.4503	2.5047	3.7542	4.2125	3.6943	2.4015		1.2003	2.7274	4.6509	5.3032	4.5601	2.5551
O8	2.2325	2.7131	4.0970	4.8781	4.6334	3.4625	1.2003		2.4319	4.7923	5.9512	5.5885	3.7458
H9	2.1452	1.0901	2.1767	3.4195	3.8951	3.4058	2.7274	2.4319		2.5185	4.3219	4.9852	4.2787
H10	3.3920	2.1528	1.0906	2.1614	3.4124	3.8848	4.6509	4.7923	2.5185		2.4824	4.3111	4.9753
H11	3.8555	3.4004	2.1582	1.0909	2.1549	3.3972	5.3032	5.9512	4.3219	2.4824		2.4843	4.3205
H12	3.3971	3.8957	3.4150	2.1591	1.0901	2.1591	4.5601	5.5885	4.9852	4.3111	2.4843		2.5241
H13	2.1383	3.4051	3.8847	3.4132	2.1800	1.0912	2.5551	3.7458	4.2787	4.9753	4.3205	2.5241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.903	C1	C2	H9	118.723
C1	C6	C5	119.434	C1	C6	H13	118.386
C1	N7	O8	114.427	C2	C1	C6	121.453
C2	C1	N7	123.233	C2	C3	C4	120.043
C2	C3	H10	120.041	C3	C2	H9	122.374
C3	C4	C5	120.643	C3	C4	H11	119.593
C4	C3	H10	119.916	C4	C5	C6	119.523
C4	C5	H12	120.220	C5	C4	H11	119.764
C5	C6	H13	122.179	C6	C1	N7	115.314
C6	C5	H12	120.258

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: M06-2X/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	-0.072
2	C	0.070
3	C	0.011
4	C	0.014
5	C	0.013
6	C	0.059
7	N	-0.006
8	O	-0.171
9	H	0.019
10	H	0.017
11	H	0.016
12	H	0.016
13	H	0.013

	x	y	z	Total
	1.024	-3.085	0.000	3.250
CHELPG
AIM
ESP

	x	y	z
x	12.357	-1.412	0.000
y	-1.412	14.203	0.000
z	0.000	0.000	4.151

<r²>	248.623
(<r²>)^1/2	15.768

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)