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	hartrees
Energy at 0K	-361.613724
Energy at 298.15K
HF Energy	-361.613724
Nuclear repulsion energy	323.118887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3100	10.65
2	A'	3201	3097	13.23
3	A'	3190	3086	10.87
4	A'	3183	3079	5.24
5	A'	3173	3069	1.06
6	A'	1639	1585	2.64
7	A'	1632	1579	1.72
8	A'	1561	1509	188.73
9	A'	1484	1435	9.03
10	A'	1469	1421	50.58
11	A'	1385	1340	15.49
12	A'	1321	1278	7.52
13	A'	1190	1152	19.34
14	A'	1176	1137	1.19
15	A'	1121	1084	152.86
16	A'	1088	1052	5.98
17	A'	1030	997	5.05
18	A'	1005	972	0.92
19	A'	825	798	36.65
20	A'	669	647	8.74
21	A'	608	588	0.09
22	A'	438	423	1.01
23	A'	245	237	1.98
24	A"	1001	968	0.01
25	A"	990	958	0.02
26	A"	952	921	3.68
27	A"	855	827	0.02
28	A"	769	744	58.61
29	A"	684	661	23.44
30	A"	462	447	2.17
31	A"	411	397	0.00
32	A"	241	233	0.34
33	A"	112	108	0.13

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.060	-0.323
C3	-0.767	-1.684
C4	0.570	-2.117
C5	1.621	-1.193
C6	1.336	0.175
N7	-0.185	2.031
O8	-1.352	2.401
H9	-2.084	0.049
H10	-1.574	-2.418
H11	0.790	-3.186
H12	2.655	-1.539
H13	2.124	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4053	2.4083	2.7754	2.4162	1.4014	1.4441	2.2528	2.1554	3.4027	3.8662	3.4087	2.1494
C2	1.4053		1.3918	2.4243	2.8190	2.4474	2.5118	2.7400	1.0896	2.1566	3.4083	3.9090	3.4216
C3	2.4083	1.3918		1.4061	2.4386	2.8069	3.7603	4.1267	2.1768	1.0906	2.1634	3.4252	3.8968
C4	2.7754	2.4243	1.4061		1.3998	2.4167	4.2165	4.9102	3.4265	2.1654	1.0908	2.1632	3.4192
C5	2.4162	2.8190	2.4386	1.3998		1.3971	3.6953	4.6640	3.9080	3.4222	2.1596	1.0901	2.1800
C6	1.4014	2.4474	2.8069	2.4167	1.3971		2.3996	3.4896	3.4222	3.8974	3.4049	2.1629	1.0905
N7	1.4441	2.5118	3.7603	4.2165	3.6953	2.3996		1.2237	2.7447	4.6606	5.3071	4.5620	2.5588
O8	2.2528	2.7400	4.1267	4.9102	4.6640	3.4896	1.2237		2.4632	4.8241	5.9832	5.6193	3.7747
H9	2.1554	1.0896	2.1768	3.4265	3.9080	3.4222	2.7447	2.4632		2.5194	4.3273	4.9981	4.2990
H10	3.4027	2.1566	1.0906	2.1654	3.4222	3.8974	4.6606	4.8241	2.5194		2.4855	4.3192	4.9874
H11	3.8662	3.4083	2.1634	1.0908	2.1596	3.4049	5.3071	5.9832	4.3273	2.4855		2.4880	4.3253
H12	3.4087	3.9090	3.4252	2.1632	1.0901	2.1629	4.5620	5.6193	4.9981	4.3192	2.4880		2.5241
H13	2.1494	3.4216	3.8968	3.4192	2.1800	1.0905	2.5588	3.7747	4.2990	4.9874	4.3253	2.5241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.863	C1	C2	H9	118.981
C1	C6	C5	119.397	C1	C6	H13	118.682
C1	N7	O8	114.970	C2	C1	C6	121.379
C2	C1	N7	123.649	C2	C3	C4	120.101
C2	C3	H10	120.140	C3	C2	H9	122.157
C3	C4	C5	120.709	C3	C4	H11	119.554
C4	C3	H10	119.759	C4	C5	C6	119.551
C4	C5	H12	120.126	C5	C4	H11	119.737
C5	C6	H13	121.922	C6	C1	N7	114.972
C6	C5	H12	120.323

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/aug-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	0.642
2	C	0.726
3	C	0.620
4	C	0.463
5	C	0.675
6	C	0.486
7	N	-0.182
8	O	-0.544
9	H	-0.601
10	H	-0.574
11	H	-0.569
12	H	-0.557
13	H	-0.584

	x	y	z	Total
	1.187	-3.758	0.000	3.941
CHELPG
AIM
ESP

	x	y	z
x	14.012	-1.829	0.000
y	-1.829	17.298	0.000
z	0.000	0.000	7.106

<r²>	251.152
(<r²>)^1/2	15.848

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)