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	hartrees
Energy at 0K	-62.737649
Energy at 298.15K
HF Energy	-62.737649
Nuclear repulsion energy	163.096185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3224	7.06
2	A'	3214	3214	24.14
3	A'	3205	3205	24.60
4	A'	3195	3195	13.69
5	A'	3186	3186	1.79
6	A'	1675	1675	56.16
7	A'	1655	1655	3.66
8	A'	1618	1618	155.59
9	A'	1510	1510	8.36
10	A'	1491	1491	18.27
11	A'	1338	1338	10.46
12	A'	1331	1331	12.30
13	A'	1199	1199	28.55
14	A'	1175	1175	3.60
15	A'	1146	1146	116.26
16	A'	1092	1092	6.72
17	A'	1032	1032	7.58
18	A'	1011	1011	0.74
19	A'	832	832	27.19
20	A'	672	672	12.84
21	A'	619	619	0.07
22	A'	447	447	0.63
23	A'	257	257	2.18
24	A"	1041	1041	0.15
25	A"	1025	1025	0.18
26	A"	984	984	5.90
27	A"	882	882	0.07
28	A"	786	786	67.30
29	A"	695	695	31.01
30	A"	477	477	2.97
31	A"	421	421	0.06
32	A"	240	240	0.11
33	A"	101	101	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.059	-0.326
C3	-0.762	-1.689
C4	0.577	-2.118
C5	1.626	-1.190
C6	1.336	0.179
N7	-0.193	2.037
O8	-1.361	2.398
H9	-2.082	0.038
H10	-1.566	-2.421
H11	0.799	-3.183
H12	2.658	-1.531
H13	2.121	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4051	2.4103	2.7768	2.4169	1.4001	1.4523	2.2566	2.1556	3.4007	3.8644	3.4056	2.1470
C2	1.4051		1.3944	2.4265	2.8203	2.4472	2.5169	2.7406	1.0860	2.1553	3.4077	3.9073	3.4190
C3	2.4103	1.3944		1.4068	2.4399	2.8091	3.7692	4.1300	2.1731	1.0872	2.1611	3.4243	3.8957
C4	2.7768	2.4265	1.4068		1.4005	2.4193	4.2264	4.9144	3.4234	2.1645	1.0875	2.1625	3.4178
C5	2.4169	2.8203	2.4399	1.4005		1.3996	3.7048	4.6687	3.9059	3.4211	2.1576	1.0870	2.1782
C6	1.4001	2.4472	2.8091	2.4193	1.3996		2.4064	3.4925	3.4205	3.8962	3.4046	2.1615	1.0871
N7	1.4523	2.5169	3.7692	4.2264	3.7048	2.4064		1.2226	2.7502	4.6648	5.3137	4.5674	2.5647
O8	2.2566	2.7406	4.1300	4.9144	4.6687	3.4925	1.2226		2.4671	4.8229	5.9842	5.6205	3.7784
H9	2.1556	1.0860	2.1731	3.4234	3.9059	3.4205	2.7502	2.4671		2.5125	4.3213	4.9929	4.2964
H10	3.4007	2.1553	1.0872	2.1645	3.4211	3.8962	4.6648	4.8229	2.5125		2.4847	4.3171	4.9828
H11	3.8644	3.4077	2.1611	1.0875	2.1576	3.4046	5.3137	5.9842	4.3213	2.4847		2.4874	4.3213
H12	3.4056	3.9073	3.4243	2.1625	1.0870	2.1615	4.5674	5.6205	4.9929	4.3171	2.4874		2.5198
H13	2.1470	3.4190	3.8957	3.4178	2.1782	1.0871	2.5647	3.7784	4.2964	4.9828	4.3213	2.5198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.851	C1	C2	H9	119.286
C1	C6	C5	119.373	C1	C6	H13	118.815
C1	N7	O8	114.778	C2	C1	C6	121.474
C2	C1	N7	123.484	C2	C3	C4	120.049
C2	C3	H10	120.069	C3	C2	H9	121.863
C3	C4	C5	120.714	C3	C4	H11	119.545
C4	C3	H10	119.882	C4	C5	C6	119.540
C4	C5	H12	120.238	C5	C4	H11	119.741
C5	C6	H13	121.812	C6	C1	N7	115.042
C6	C5	H12	120.221

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/CEP-121G*

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	-0.003
2	C	-0.304
3	C	-0.183
4	C	-0.217
5	C	-0.199
6	C	-0.252
7	N	0.255
8	O	-0.271
9	H	0.249
10	H	0.232
11	H	0.227
12	H	0.234
13	H	0.233

	x	y	z	Total
	1.164	-3.555	0.000	3.741
CHELPG
AIM
ESP

	x	y	z
x	13.072	-1.666	0.000
y	-1.666	15.317	0.000
z	0.000	0.000	5.314

<r²>	195.986
(<r²>)^1/2	14.000

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)