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	hartrees
Energy at 0K	-361.423091
Energy at 298.15K
HF Energy	-361.423091
Nuclear repulsion energy	325.050026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3094	6.53
2	A'	3214	3090	8.60
3	A'	3204	3080	7.33
4	A'	3197	3074	5.34
5	A'	3186	3063	0.55
6	A'	1671	1606	41.10
7	A'	1648	1584	2.06
8	A'	1608	1546	152.47
9	A'	1498	1440	6.18
10	A'	1484	1427	23.77
11	A'	1384	1330	12.63
12	A'	1323	1272	5.81
13	A'	1197	1150	25.70
14	A'	1180	1134	0.73
15	A'	1133	1089	125.15
16	A'	1093	1051	6.33
17	A'	1039	999	4.21
18	A'	1013	974	0.48
19	A'	836	804	32.65
20	A'	682	655	7.64
21	A'	615	591	0.04
22	A'	445	428	0.87
23	A'	254	244	2.23
24	A"	1016	977	0.57
25	A"	992	954	0.05
26	A"	968	930	3.62
27	A"	876	842	0.00
28	A"	789	759	43.24
29	A"	703	676	19.98
30	A"	477	459	1.02
31	A"	418	401	0.00
32	A"	248	239	0.39
33	A"	117	112	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.050	-0.324
C3	-0.757	-1.677
C4	0.574	-2.104
C5	1.617	-1.181
C6	1.328	0.178
N7	-0.196	2.023
O8	-1.353	2.378
H9	-2.068	0.051
H10	-1.558	-2.409
H11	0.796	-3.167
H12	2.647	-1.522
H13	2.108	0.933

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3963	2.3961	2.7607	2.4029	1.3925	1.4399	2.2377	2.1382	3.3854	3.8466	3.3903	2.1348
C2	1.3963		1.3842	2.4095	2.8009	2.4304	2.4974	2.7196	1.0848	2.1459	3.3896	3.8860	3.3990
C3	2.3961	1.3842		1.3979	2.4247	2.7905	3.7421	4.0991	2.1692	1.0856	2.1521	3.4072	3.8754
C4	2.7607	2.4095	1.3979		1.3920	2.4030	4.1982	4.8793	3.4096	2.1546	1.0859	2.1526	3.4021
C5	2.4029	2.8009	2.4247	1.3920		1.3893	3.6815	4.6360	3.8850	3.4043	2.1485	1.0851	2.1704
C6	1.3925	2.4304	2.7905	2.4030	1.3893		2.3934	3.4689	3.3980	3.8760	3.3867	2.1515	1.0856
N7	1.4399	2.4974	3.7421	4.1982	3.6815	2.3934		1.2104	2.7181	4.6364	5.2839	4.5444	2.5493
O8	2.2377	2.7196	4.0991	4.8793	4.6360	3.4689	1.2104		2.4341	4.7918	5.9474	5.5872	3.7513
H9	2.1382	1.0848	2.1692	3.4096	3.8850	3.3980	2.7181	2.4341		2.5125	4.3080	4.9701	4.2677
H10	3.3854	2.1459	1.0856	2.1546	3.4043	3.8760	4.6364	4.7918	2.5125		2.4738	4.2979	4.9610
H11	3.8466	3.3896	2.1521	1.0859	2.1485	3.3867	5.2839	5.9474	4.3080	2.4738		2.4759	4.3045
H12	3.3903	3.8860	3.4072	2.1526	1.0851	2.1515	4.5444	5.5872	4.9701	4.2979	2.4759		2.5134
H13	2.1348	3.3990	3.8754	3.4021	2.1704	1.0856	2.5493	3.7513	4.2677	4.9610	4.3045	2.5134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.023	C1	C2	H9	118.495
C1	C6	C5	119.484	C1	C6	H13	118.438
C1	N7	O8	114.921	C2	C1	C6	121.257
C2	C1	N7	123.408	C2	C3	C4	120.006
C2	C3	H10	120.170	C3	C2	H9	122.482
C3	C4	C5	120.703	C3	C4	H11	119.574
C4	C3	H10	119.824	C4	C5	C6	119.526
C4	C5	H12	120.176	C5	C4	H11	119.722
C5	C6	H13	122.077	C6	C1	N7	115.335
C6	C5	H12	120.298

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.313
2	C	-0.190
3	C	-0.125
4	C	-0.124
5	C	-0.130
6	C	-0.165
7	N	-0.055
8	O	-0.251
9	H	0.156
10	H	0.140
11	H	0.141
12	H	0.140
13	H	0.149

	x	y	z	Total
	1.101	-3.407	0.000	3.580
CHELPG
AIM
ESP

	x	y	z
x	12.332	-1.659	0.000
y	-1.659	15.029	0.000
z	0.000	0.000	4.653

<r²>	247.660
(<r²>)^1/2	15.737

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)