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	hartrees
Energy at 0K	-361.588131
Energy at 298.15K
HF Energy	-361.588131
Nuclear repulsion energy	323.302861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3116	5.33
2	A'	3204	3109	8.59
3	A'	3195	3100	6.85
4	A'	3187	3093	5.96
5	A'	3177	3083	0.42
6	A'	1646	1598	12.41
7	A'	1633	1584	3.25
8	A'	1577	1531	203.13
9	A'	1483	1439	8.97
10	A'	1469	1426	36.43
11	A'	1372	1331	15.85
12	A'	1319	1280	7.31
13	A'	1191	1155	24.54
14	A'	1174	1139	1.50
15	A'	1128	1095	149.72
16	A'	1090	1058	4.91
17	A'	1032	1002	6.00
18	A'	1008	979	1.30
19	A'	831	806	36.21
20	A'	678	658	10.36
21	A'	620	601	0.16
22	A'	447	433	0.97
23	A'	256	249	1.86
24	A"	1015	985	0.05
25	A"	994	965	0.00
26	A"	955	926	4.18
27	A"	853	828	0.01
28	A"	773	750	51.04
29	A"	695	675	32.07
30	A"	473	459	2.62
31	A"	419	407	0.00
32	A"	246	239	0.31
33	A"	111	108	0.15

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.061	-0.322
C3	-0.770	-1.683
C4	0.565	-2.119
C5	1.616	-1.197
C6	1.334	0.171
N7	-0.182	2.030
O8	-1.340	2.409
H9	-2.085	0.047
H10	-1.579	-2.414
H11	0.783	-3.188
H12	2.650	-1.544
H13	2.124	0.921

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4049	2.4084	2.7766	2.4163	1.4007	1.4426	2.2524	2.1569	3.4019	3.8673	3.4077	2.1487
C2	1.4049		1.3913	2.4236	2.8165	2.4446	2.5110	2.7457	1.0890	2.1553	3.4077	3.9064	3.4192
C3	2.4084	1.3913		1.4052	2.4358	2.8040	3.7592	4.1315	2.1730	1.0904	2.1630	3.4229	3.8937
C4	2.7766	2.4236	1.4052		1.3986	2.4157	4.2163	4.9133	3.4234	2.1646	1.0907	2.1625	3.4171
C5	2.4163	2.8165	2.4358	1.3986		1.3966	3.6943	4.6634	3.9051	3.4196	2.1588	1.0899	2.1782
C6	1.4007	2.4446	2.8040	2.4157	1.3966		2.3988	3.4872	3.4210	3.8944	3.4039	2.1615	1.0902
N7	1.4426	2.5110	3.7592	4.2163	3.6943	2.3988		1.2188	2.7483	4.6587	5.3067	4.5597	2.5591
O8	2.2524	2.7457	4.1315	4.9133	4.6634	3.4872	1.2188		2.4765	4.8293	5.9865	5.6167	3.7708
H9	2.1569	1.0890	2.1730	3.4234	3.9051	3.4210	2.7483	2.4765		2.5130	4.3236	4.9950	4.2993
H10	3.4019	2.1553	1.0904	2.1646	3.4196	3.8944	4.6587	4.8293	2.5130		2.4855	4.3175	4.9841
H11	3.8673	3.4077	2.1630	1.0907	2.1588	3.4039	5.3067	5.9865	4.3236	2.4855		2.4878	4.3229
H12	3.4077	3.9064	3.4229	2.1625	1.0899	2.1615	4.5597	5.6167	4.9950	4.3175	2.4878		2.5204
H13	2.1487	3.4192	3.8937	3.4171	2.1782	1.0902	2.5591	3.7708	4.2993	4.9841	4.3229	2.5204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.928	C1	C2	H9	119.193
C1	C6	C5	119.486	C1	C6	H13	118.699
C1	N7	O8	115.373	C2	C1	C6	121.225
C2	C1	N7	123.724	C2	C3	C4	120.149
C2	C3	H10	120.078	C3	C2	H9	121.879
C3	C4	C5	120.627	C3	C4	H11	119.609
C4	C3	H10	119.774	C4	C5	C6	119.586
C4	C5	H12	120.172	C5	C4	H11	119.764
C5	C6	H13	121.815	C6	C1	N7	115.050
C6	C5	H12	120.243

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/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	0.469
2	C	1.000
3	C	0.740
4	C	0.645
5	C	0.760
6	C	0.721
7	N	-0.067
8	O	-0.545
9	H	-0.778
10	H	-0.739
11	H	-0.730
12	H	-0.719
13	H	-0.756

	x	y	z	Total
	1.185	-3.762	0.000	3.945
CHELPG
AIM
ESP

	x	y	z
x	14.004	-1.797	0.000
y	-1.797	17.202	0.000
z	0.000	0.000	7.140

<r²>	251.428
(<r²>)^1/2	15.856

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)