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	hartrees
Energy at 0K	-324.482129
Energy at 298.15K	-324.487141
HF Energy	-324.482129
Nuclear repulsion energy	301.227252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3095	4.06
2	A₁	3222	3082	6.47
3	A₁	3205	3066	0.02
4	A₁	2383	2279	33.82
5	A₁	1676	1603	0.54
6	A₁	1544	1477	9.83
7	A₁	1232	1179	0.24
8	A₁	1215	1162	1.15
9	A₁	1062	1016	3.74
10	A₁	1028	983	0.32
11	A₁	779	746	1.93
12	A₁	468	448	0.00
13	A₂	1012	968	0.00
14	A₂	874	836	0.00
15	A₂	409	391	0.00
16	B₁	1030	985	0.02
17	B₁	961	919	3.57
18	B₁	785	751	37.16
19	B₁	709	678	37.87
20	B₁	573	548	18.74
21	B₁	391	374	0.69
22	B₁	144	138	1.79
23	B₂	3231	3090	7.00
24	B₂	3215	3076	2.43
25	B₂	1650	1578	0.75
26	B₂	1493	1428	7.38
27	B₂	1366	1307	0.71
28	B₂	1324	1267	2.60
29	B₂	1190	1138	0.40
30	B₂	1116	1067	4.17
31	B₂	642	614	0.20
32	B₂	572	547	0.39
33	B₂	165	158	4.93

Atom	y (Å)	z (Å)
N1	0.000	3.184
C2	0.000	2.035
C3	0.000	0.603
C4	1.208	-0.091
C5	-1.208	-0.091
C6	1.202	-1.474
C7	-1.202	-1.474
C8	0.000	-2.165
H9	2.140	0.455
H10	-2.140	0.455
H11	2.138	-2.013
H12	-2.138	-2.013
H13	0.000	-3.245

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1490	2.5811	3.4902	3.4902	4.8102	4.8102	5.3487	3.4679	3.4679	5.6196	5.6196	6.4296
C2	1.1490		1.4322	2.4448	2.4448	3.7088	3.7088	4.1998	2.6599	2.6599	4.5779	4.5779	5.2806
C3	2.5811	1.4322		1.3926	1.3926	2.3992	2.3992	2.7676	2.1447	2.1447	3.3784	3.3784	3.8485
C4	3.4902	2.4448	1.3926		2.4152	1.3831	2.7780	2.4000	1.0798	3.3913	2.1356	3.8585	3.3782
C5	3.4902	2.4448	1.3926	2.4152		2.7780	1.3831	2.4000	3.3913	1.0798	3.8585	2.1356	3.3782
C6	4.8102	3.7088	2.3992	1.3831	2.7780		2.4034	1.3862	2.1445	3.8578	1.0804	3.3829	2.1409
C7	4.8102	3.7088	2.3992	2.7780	1.3831	2.4034		1.3862	3.8578	2.1445	3.3829	1.0804	2.1409
C8	5.3487	4.1998	2.7676	2.4000	2.4000	1.3862	1.3862		3.3822	3.3822	2.1433	2.1433	1.0809
H9	3.4679	2.6599	2.1447	1.0798	3.3913	2.1445	3.8578	3.3822		4.2791	2.4678	4.9383	4.2744
H10	3.4679	2.6599	2.1447	3.3913	1.0798	3.8578	2.1445	3.3822	4.2791		4.9383	2.4678	4.2744
H11	5.6196	4.5779	3.3784	2.1356	3.8585	1.0804	3.3829	2.1433	2.4678	4.9383		4.2759	2.4678
H12	5.6196	4.5779	3.3784	3.8585	2.1356	3.3829	1.0804	2.1433	4.9383	2.4678	4.2759		2.4678
H13	6.4296	5.2806	3.8485	3.3782	3.3782	2.1409	2.1409	1.0809	4.2744	4.2744	2.4678	2.4678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.869
C2	C3	C5	119.869	C3	C4	C6	119.625
C3	C4	H9	119.793	C3	C5	C7	119.625
C3	C5	H10	119.793	C4	C3	C5	120.261
C4	C6	C8	120.144	C4	C6	H11	119.697
C5	C7	C8	120.144	C5	C7	H12	119.697
C6	C4	H9	120.581	C6	C8	C7	120.200
C6	C8	H13	119.900	C7	C5	H10	120.581
C7	C8	H13	119.900	C8	C6	H11	120.159
C8	C7	H12	120.159

All results from a given calculation for C₆H₅CN (phenyl cyanide)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	N	-0.821
2	C	0.213
3	C	1.741
4	C	-1.144
5	C	-1.144
6	C	-0.380
7	C	-0.380
8	C	-0.345
9	H	0.410
10	H	0.410
11	H	0.459
12	H	0.459
13	H	0.521

<r²>	254.630
(<r²>)^1/2	15.957

All results from a given calculation for C6H5CN (phenyl cyanide)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CN (phenyl cyanide)