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	hartrees
Energy at 0K	-61.114437
Energy at 298.15K
HF Energy	-61.114437
Nuclear repulsion energy	163.416272

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'	3429	3079	6.63	81.67	0.30	0.47
2	A'	3413	3065	19.55	167.29	0.25	0.39
3	A'	3400	3053	29.70	49.91	0.43	0.60
4	A'	3386	3041	14.75	82.28	0.74	0.85
5	A'	3368	3024	0.40	31.96	0.75	0.86
6	A'	1911	1716	208.57	114.96	0.29	0.44
7	A'	1798	1614	2.86	46.97	0.48	0.64
8	A'	1784	1602	58.31	101.99	0.50	0.66
9	A'	1634	1467	0.64	8.57	0.30	0.46
10	A'	1598	1435	15.04	2.38	0.51	0.68
11	A'	1434	1288	5.50	1.14	0.43	0.60
12	A'	1373	1233	22.04	2.47	0.75	0.85
13	A'	1293	1161	40.64	42.96	0.27	0.43
14	A'	1248	1121	52.37	41.52	0.19	0.33
15	A'	1230	1104	17.42	11.32	0.69	0.82
16	A'	1167	1048	1.22	0.62	0.35	0.52
17	A'	1108	995	1.16	18.11	0.12	0.21
18	A'	1065	956	0.19	24.42	0.11	0.20
19	A'	890	799	21.89	8.45	0.48	0.65
20	A'	710	637	17.43	4.51	0.20	0.34
21	A'	646	580	0.02	10.99	0.75	0.86
22	A'	472	424	0.13	3.43	0.43	0.60
23	A'	278	249	2.65	2.88	0.47	0.64
24	A"	1125	1010	0.01	0.03	0.75	0.86
25	A"	1119	1005	0.01	0.09	0.75	0.86
26	A"	1074	965	5.34	3.30	0.75	0.86
27	A"	970	871	0.04	9.26	0.75	0.86
28	A"	863	775	97.78	4.53	0.75	0.86
29	A"	729	654	19.89	0.05	0.75	0.86
30	A"	513	461	4.07	0.41	0.75	0.86
31	A"	448	402	0.03	0.01	0.75	0.86
32	A"	275	247	0.03	3.66	0.75	0.86
33	A"	110	99	0.42	0.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	-1.071	-0.314
C3	-0.783	-1.683
C4	0.558	-2.128
C5	1.616	-1.205
C6	1.335	0.173
N7	-0.180	2.036
O8	-1.317	2.407
H9	-2.087	0.043
H10	-1.588	-2.403
H11	0.769	-3.187
H12	2.639	-1.551
H13	2.127	0.906

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4109	2.4186	2.7891	2.4268	1.4036	1.4423	2.2317	2.1611	3.4011	3.8693	3.4074	2.1479
C2	1.4109		1.3995	2.4374	2.8306	2.4546	2.5131	2.7317	1.0771	2.1519	3.4116	3.9101	3.4222
C3	2.4186	1.3995		1.4120	2.4457	2.8162	3.7680	4.1249	2.1639	1.0797	2.1606	3.4239	3.8949
C4	2.7891	2.4374	1.4120		1.4038	2.4283	4.2286	4.9066	3.4214	2.1631	1.0802	2.1595	3.4156
C5	2.4268	2.8306	2.4457	1.4038		1.4064	3.7058	4.6530	3.9076	3.4202	2.1550	1.0795	2.1726
C6	1.4036	2.4546	2.8162	2.4283	1.4064		2.4018	3.4678	3.4246	3.8958	3.4071	2.1608	1.0791
N7	1.4423	2.5131	3.7680	4.2286	3.7058	2.4018		1.1959	2.7581	4.6567	5.3087	4.5619	2.5686
O8	2.2317	2.7317	4.1249	4.9066	4.6530	3.4678	1.1959		2.4857	4.8170	5.9701	5.5955	3.7564
H9	2.1611	1.0771	2.1639	3.4214	3.9076	3.4246	2.7581	2.4857		2.4962	4.3116	4.9871	4.3010
H10	3.4011	2.1519	1.0797	2.1631	3.4202	3.8958	4.6567	4.8170	2.4962		2.4840	4.3116	4.9746
H11	3.8693	3.4116	2.1606	1.0802	2.1550	3.4071	5.3087	5.9701	4.3116	2.4840		2.4846	4.3126
H12	3.4074	3.9101	3.4239	2.1595	1.0795	2.1608	4.5619	5.5955	4.9871	4.3116	2.4846		2.5098
H13	2.1479	3.4222	3.8949	3.4156	2.1726	1.0791	2.5686	3.7564	4.3010	4.9746	4.3126	2.5098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.767	C1	C2	H9	119.994
C1	C6	C5	119.453	C1	C6	H13	119.231
C1	N7	O8	115.223	C2	C1	C6	121.415
C2	C1	N7	123.473	C2	C3	C4	120.214
C2	C3	H10	119.893	C3	C2	H9	121.239
C3	C4	C5	120.591	C3	C4	H11	119.620
C4	C3	H10	119.893	C4	C5	C6	119.559
C4	C5	H12	120.274	C5	C4	H11	119.788
C5	C6	H13	121.316	C6	C1	N7	115.111
C6	C5	H12	120.167

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/CEP-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.309
2	C	-0.188
3	C	-0.294
4	C	-0.235
5	C	-0.318
6	C	-0.099
7	N	0.197
8	O	-0.197
9	H	0.311
10	H	0.279
11	H	0.273
12	H	0.281
13	H	0.299

	x	y	z	Total
	1.208	-3.531	0.000	3.732
CHELPG
AIM
ESP

	x	y	z
x	12.156	-1.541	0.000
y	-1.541	13.824	0.000
z	0.000	0.000	4.729

<r²>	196.208
(<r²>)^1/2	14.007

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)