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	hartrees
Energy at 0K	-324.479078
Energy at 298.15K	-324.484100
HF Energy	-324.479078
Nuclear repulsion energy	301.231713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3094	4.11
2	A₁	3224	3082	6.85
3	A₁	3207	3066	0.03
4	A₁	2387	2282	30.06
5	A₁	1679	1605	0.67
6	A₁	1546	1478	10.78
7	A₁	1233	1179	0.36
8	A₁	1217	1163	1.24
9	A₁	1063	1016	3.49
10	A₁	1028	983	0.32
11	A₁	780	745	1.88
12	A₁	469	448	0.00
13	A₂	1015	970	0.00
14	A₂	874	835	0.00
15	A₂	412	394	0.00
16	B₁	1033	988	0.05
17	B₁	963	921	4.01
18	B₁	787	752	32.45
19	B₁	713	681	41.23
20	B₁	575	549	18.83
21	B₁	392	375	0.71
22	B₁	144	138	1.73
23	B₂	3232	3090	7.30
24	B₂	3217	3075	2.46
25	B₂	1652	1579	0.88
26	B₂	1495	1429	8.06
27	B₂	1367	1307	0.62
28	B₂	1325	1267	2.40
29	B₂	1193	1140	0.35
30	B₂	1117	1068	4.08
31	B₂	642	614	0.19
32	B₂	572	547	0.28
33	B₂	165	157	4.67

Atom	y (Å)	z (Å)
N1	0.000	3.184
C2	0.000	2.035
C3	0.000	0.603
C4	1.207	-0.091
C5	-1.207	-0.091
C6	1.202	-1.474
C7	-1.202	-1.474
C8	0.000	-2.165
H9	2.139	0.455
H10	-2.139	0.455
H11	2.138	-2.013
H12	-2.138	-2.013
H13	0.000	-3.246

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1492	2.5810	3.4903	3.4903	4.8103	4.8103	5.3488	3.4678	3.4678	5.6196	5.6196	6.4297
C2	1.1492		1.4319	2.4446	2.4446	3.7087	3.7087	4.1996	2.6596	2.6596	4.5778	4.5778	5.2806
C3	2.5810	1.4319		1.3926	1.3926	2.3994	2.3994	2.7678	2.1445	2.1445	3.3785	3.3785	3.8487
C4	3.4903	2.4446	1.3926		2.4149	1.3830	2.7779	2.3999	1.0799	3.3910	2.1356	3.8584	3.3781
C5	3.4903	2.4446	1.3926	2.4149		2.7779	1.3830	2.3999	3.3910	1.0799	3.8584	2.1356	3.3781
C6	4.8103	3.7087	2.3994	1.3830	2.7779		2.4033	1.3861	2.1445	3.8577	1.0805	3.3829	2.1409
C7	4.8103	3.7087	2.3994	2.7779	1.3830	2.4033		1.3861	3.8577	2.1445	3.3829	1.0805	2.1409
C8	5.3488	4.1996	2.7678	2.3999	2.3999	1.3861	1.3861		3.3822	3.3822	2.1434	2.1434	1.0809
H9	3.4678	2.6596	2.1445	1.0799	3.3910	2.1445	3.8577	3.3822		4.2788	2.4678	4.9383	4.2744
H10	3.4678	2.6596	2.1445	3.3910	1.0799	3.8577	2.1445	3.3822	4.2788		4.9383	2.4678	4.2744
H11	5.6196	4.5778	3.3785	2.1356	3.8584	1.0805	3.3829	2.1434	2.4678	4.9383		4.2760	2.4679
H12	5.6196	4.5778	3.3785	3.8584	2.1356	3.3829	1.0805	2.1434	4.9383	2.4678	4.2760		2.4679
H13	6.4297	5.2806	3.8487	3.3781	3.3781	2.1409	2.1409	1.0809	4.2744	4.2744	2.4679	2.4679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.880
C2	C3	C5	119.880	C3	C4	C6	119.639
C3	C4	H9	119.775	C3	C5	C7	119.639
C3	C5	H10	119.775	C4	C3	C5	120.240
C4	C6	C8	120.142	C4	C6	H11	119.695
C5	C7	C8	120.142	C5	C7	H12	119.695
C6	C4	H9	120.586	C6	C8	C7	120.199
C6	C8	H13	119.900	C7	C5	H10	120.586
C7	C8	H13	119.900	C8	C6	H11	120.164
C8	C7	H12	120.164

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

using model chemistry: wB97X-D/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	-0.113
2	C	-0.083
3	C	0.107
4	C	-0.120
5	C	-0.120
6	C	-0.094
7	C	-0.094
8	C	-0.109
9	H	0.128
10	H	0.128
11	H	0.123
12	H	0.123
13	H	0.124

<r²>	254.431
(<r²>)^1/2	15.951

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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