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	hartrees
Energy at 0K	-361.565450
Energy at 298.15K
HF Energy	-361.565450
Nuclear repulsion energy	325.826115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3082	8.30
2	A'	3228	3080	4.59
3	A'	3218	3070	4.15
4	A'	3212	3064	4.55
5	A'	3201	3054	0.42
6	A'	1684	1607	46.29
7	A'	1663	1586	2.92
8	A'	1621	1546	180.64
9	A'	1514	1445	7.44
10	A'	1499	1430	27.96
11	A'	1384	1320	15.21
12	A'	1343	1281	6.72
13	A'	1208	1153	22.80
14	A'	1192	1137	1.71
15	A'	1142	1089	145.08
16	A'	1106	1055	6.33
17	A'	1048	1000	6.62
18	A'	1026	979	1.32
19	A'	842	804	39.33
20	A'	690	658	9.87
21	A'	626	598	0.10
22	A'	451	430	1.19
23	A'	258	246	2.07
24	A"	1004	958	0.05
25	A"	995	949	0.00
26	A"	962	918	3.59
27	A"	872	832	0.00
28	A"	773	737	76.56
29	A"	650	620	13.28
30	A"	467	446	2.12
31	A"	417	398	0.00
32	A"	247	236	0.28
33	A"	111	106	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.051	-0.321
C3	-0.764	-1.671
C4	0.562	-2.103
C5	1.605	-1.187
C6	1.323	0.170
N7	-0.184	2.018
O8	-1.329	2.391
H9	-2.069	0.049
H10	-1.566	-2.398
H11	0.779	-3.164
H12	2.631	-1.532
H13	2.106	0.917

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3928	2.3893	2.7538	2.3964	1.3886	1.4375	2.2361	2.1389	3.3759	3.8368	3.3812	2.1308
C2	1.3928		1.3809	2.4041	2.7938	2.4242	2.4946	2.7258	1.0823	2.1399	3.3815	3.8761	3.3915
C3	2.3893	1.3809		1.3940	2.4170	2.7823	3.7347	4.1013	2.1594	1.0828	2.1464	3.3972	3.8647
C4	2.7538	2.4041	1.3940		1.3878	2.3968	4.1885	4.8756	3.3987	2.1486	1.0831	2.1465	3.3925
C5	2.3964	2.7938	2.4170	1.3878		1.3859	3.6710	4.6270	3.8757	3.3942	2.1427	1.0824	2.1638
C6	1.3886	2.4242	2.7823	2.3968	1.3859		2.3851	3.4591	3.3935	3.8651	3.3781	2.1459	1.0830
N7	1.4375	2.4946	3.7347	4.1885	3.6710	2.3851		1.2038	2.7255	4.6272	5.2713	4.5306	2.5411
O8	2.2361	2.7258	4.1013	4.8756	4.6270	3.4591	1.2038		2.4558	4.7945	5.9416	5.5736	3.7376
H9	2.1389	1.0823	2.1594	3.3987	3.8757	3.3935	2.7255	2.4558		2.4978	4.2932	4.9581	4.2640
H10	3.3759	2.1399	1.0828	2.1486	3.3942	3.8651	4.6272	4.7945	2.4978		2.4671	4.2857	4.9475
H11	3.8368	3.3815	2.1464	1.0831	2.1427	3.3781	5.2713	5.9416	4.2932	2.4671		2.4692	4.2923
H12	3.3812	3.8761	3.3972	2.1465	1.0824	2.1459	4.5306	5.5736	4.9581	4.2857	2.4692		2.5047
H13	2.1308	3.3915	3.8647	3.3925	2.1638	1.0830	2.5411	3.7376	4.2640	4.9475	4.2923	2.5047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.948	C1	C2	H9	119.039
C1	C6	C5	119.470	C1	C6	H13	118.588
C1	N7	O8	115.402	C2	C1	C6	121.283
C2	C1	N7	123.610	C2	C3	C4	120.082
C2	C3	H10	120.102	C3	C2	H9	122.013
C3	C4	C5	120.658	C3	C4	H11	119.587
C4	C3	H10	119.816	C4	C5	C6	119.559
C4	C5	H12	120.165	C5	C4	H11	119.755
C5	C6	H13	121.942	C6	C1	N7	115.107
C6	C5	H12	120.276

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: mPW1PW91/TZVP

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	-0.134
2	C	-0.117
3	C	-0.086
4	C	-0.094
5	C	-0.078
6	C	-0.133
7	N	0.186
8	O	-0.172
9	H	0.139
10	H	0.123
11	H	0.124
12	H	0.122
13	H	0.120

	x	y	z	Total
	1.131	-3.639	0.000	3.811
CHELPG
AIM
ESP

	x	y	z
x	12.871	-1.694	0.000
y	-1.694	15.486	0.000
z	0.000	0.000	5.928

<r²>	247.602
(<r²>)^1/2	15.735

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)