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	hartrees
Energy at 0K	-359.241585
Energy at 298.15K
HF Energy	-359.241585
Nuclear repulsion energy	324.331869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3436	3092	11.85	212.64	0.11	0.20
2	A'	3430	3086	14.96	57.55	0.11	0.20
3	A'	3417	3075	19.69	40.95	0.52	0.69
4	A'	3407	3066	11.94	90.29	0.74	0.85
5	A'	3393	3054	0.63	37.43	0.75	0.86
6	A'	1794	1614	2.85	48.42	0.72	0.84
7	A'	1788	1609	11.07	29.17	0.25	0.40
8	A'	1737	1563	227.34	218.88	0.36	0.53
9	A'	1647	1482	1.56	8.82	0.34	0.51
10	A'	1610	1449	24.26	6.19	0.40	0.57
11	A'	1478	1330	6.62	1.60	0.41	0.59
12	A'	1393	1253	23.31	1.94	0.68	0.81
13	A'	1320	1188	11.04	18.57	0.34	0.51
14	A'	1284	1156	30.05	26.86	0.23	0.37
15	A'	1278	1150	61.31	49.46	0.34	0.51
16	A'	1189	1070	4.55	0.39	0.31	0.48
17	A'	1123	1010	3.92	1.73	0.14	0.24
18	A'	1093	983	0.37	50.27	0.12	0.21
19	A'	894	804	17.41	11.82	0.42	0.59
20	A'	723	651	22.56	4.62	0.26	0.41
21	A'	682	614	0.09	9.64	0.75	0.85
22	A'	489	440	0.16	3.68	0.37	0.54
23	A'	274	247	3.17	3.62	0.50	0.66
24	A"	1161	1045	0.05	0.37	0.75	0.86
25	A"	1146	1032	0.00	0.03	0.75	0.86
26	A"	1102	992	8.08	0.14	0.75	0.86
27	A"	986	887	0.01	0.09	0.75	0.86
28	A"	884	795	98.50	0.30	0.75	0.86
29	A"	777	699	50.59	0.16	0.75	0.86
30	A"	541	487	8.05	0.28	0.75	0.86
31	A"	466	420	0.05	0.06	0.75	0.86
32	A"	286	257	0.04	4.41	0.75	0.86
33	A"	119	108	0.57	0.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.053	-0.326
C3	-0.760	-1.685
C4	0.573	-2.116
C5	1.616	-1.191
C6	1.327	0.174
N7	-0.194	2.019
O8	-1.346	2.415
H9	-2.066	0.021
H10	-1.554	-2.404
H11	0.791	-3.165
H12	2.634	-1.525
H13	2.106	0.910

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3987	2.4019	2.7696	2.4076	1.3922	1.4386	2.2646	2.1442	3.3767	3.8417	3.3804	2.1297
C2	1.3987		1.3898	2.4180	2.8061	2.4327	2.4981	2.7569	1.0707	2.1372	3.3857	3.8773	3.3927
C3	2.4019	1.3898		1.4004	2.4269	2.7947	3.7470	4.1414	2.1486	1.0715	2.1442	3.3976	3.8659
C4	2.7696	2.4180	1.4004		1.3948	2.4109	4.2057	4.9204	3.3956	2.1461	1.0721	2.1445	3.3921
C5	2.4076	2.8061	2.4269	1.3948		1.3947	3.6852	4.6665	3.8767	3.3946	2.1405	1.0713	2.1568
C6	1.3922	2.4327	2.7947	2.4109	1.3947		2.3918	3.4887	3.3970	3.8662	3.3822	2.1431	1.0715
N7	1.4386	2.4981	3.7470	4.2057	3.6852	2.3918		1.2182	2.7383	4.6277	5.2776	4.5342	2.5538
O8	2.2646	2.7569	4.1414	4.9204	4.6665	3.4887	1.2182		2.4999	4.8235	5.9758	5.6004	3.7662
H9	2.1442	1.0707	2.1486	3.3956	3.8767	3.3970	2.7383	2.4999		2.4785	4.2799	4.9480	4.2660
H10	3.3767	2.1372	1.0715	2.1461	3.3946	3.8662	4.6277	4.8235	2.4785		2.4655	4.2794	4.9374
H11	3.8417	3.3857	2.1442	1.0721	2.1405	3.3822	5.2776	5.9758	4.2799	2.4655		2.4676	4.2823
H12	3.3804	3.8773	3.3976	2.1445	1.0713	2.1431	4.5342	5.6004	4.9480	4.2794	2.4676		2.4912
H13	2.1297	3.3927	3.8659	3.3921	2.1568	1.0715	2.5538	3.7662	4.2660	4.9374	4.2823	2.4912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.943	C1	C2	H9	119.931
C1	C6	C5	119.518	C1	C6	H13	119.057
C1	N7	O8	116.706	C2	C1	C6	121.299
C2	C1	N7	123.386	C2	C3	C4	120.128
C2	C3	H10	119.968	C3	C2	H9	121.127
C3	C4	C5	120.509	C3	C4	H11	119.678
C4	C3	H10	119.904	C4	C5	C6	119.603
C4	C5	H12	120.258	C5	C4	H11	119.814
C5	C6	H13	121.426	C6	C1	N7	115.314
C6	C5	H12	120.139

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/LANL2DZ

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	0.152
2	C	-0.233
3	C	-0.199
4	C	-0.187
5	C	-0.207
6	C	-0.255
7	N	0.042
8	O	-0.296
9	H	0.263
10	H	0.224
11	H	0.223
12	H	0.225
13	H	0.248

	x	y	z	Total
	1.453	-4.088	0.000	4.338
CHELPG
AIM
ESP

	x	y	z
x	11.822	-1.710	0.000
y	-1.710	13.248	0.000
z	0.000	0.000	4.205

<r²>	251.179
(<r²>)^1/2	15.849

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)