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	hartrees
Energy at 0K	-324.444384
Energy at 298.15K	-324.449142
Nuclear repulsion energy	297.724360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3112	3.56
2	A₁	3107	3099	23.66
3	A₁	3087	3080	0.05
4	A₁	2233	2227	20.69
5	A₁	1584	1580	0.88
6	A₁	1483	1479	8.07
7	A₁	1185	1182	0.10
8	A₁	1174	1171	1.14
9	A₁	1020	1017	3.37
10	A₁	988	985	0.10
11	A₁	752	750	2.04
12	A₁	455	454	0.00
13	A₂	927	925	0.00
14	A₂	820	818	0.00
15	A₂	395	394	0.00
16	B₁	959	956	0.10
17	B₁	898	896	2.93
18	B₁	749	747	37.62
19	B₁	680	679	37.61
20	B₁	555	554	17.47
21	B₁	379	378	0.45
22	B₁	141	140	1.48
23	B₂	3117	3109	21.42
24	B₂	3098	3090	8.41
25	B₂	1557	1553	1.45
26	B₂	1437	1433	6.35
27	B₂	1327	1324	0.74
28	B₂	1290	1287	0.73
29	B₂	1165	1162	0.04
30	B₂	1075	1072	3.96
31	B₂	624	622	0.11
32	B₂	553	551	0.09
33	B₂	164	164	3.82

Atom	y (Å)	z (Å)
N1	0.000	3.221
C2	0.000	2.053
C3	0.000	0.618
C4	1.223	-0.092
C5	-1.223	-0.092
C6	1.216	-1.491
C7	-1.216	-1.491
C8	0.000	-2.192
H9	2.165	0.459
H10	-2.165	0.459
H11	2.163	-2.035
H12	-2.163	-2.035
H13	0.000	-3.284

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1680	2.6032	3.5315	3.5315	4.8666	4.8666	5.4134	3.5092	3.5092	5.6841	5.6841	6.5053
C2	1.1680		1.4353	2.4693	2.4693	3.7471	3.7471	4.2455	2.6883	2.6883	4.6253	4.6253	5.3374
C3	2.6032	1.4353		1.4143	1.4143	2.4346	2.4346	2.8102	2.1705	2.1705	3.4230	3.4230	3.9021
C4	3.5315	2.4693	1.4143		2.4468	1.3993	2.8126	2.4309	1.0907	3.4326	2.1587	3.9043	3.4188
C5	3.5315	2.4693	1.4143	2.4468		2.8126	1.3993	2.4309	3.4326	1.0907	3.9043	2.1587	3.4188
C6	4.8666	3.7471	2.4346	1.3993	2.8126		2.4328	1.4041	2.1686	3.9033	1.0917	3.4226	2.1668
C7	4.8666	3.7471	2.4346	2.8126	1.3993	2.4328		1.4041	3.9033	2.1686	3.4226	1.0917	2.1668
C8	5.4134	4.2455	2.8102	2.4309	2.4309	1.4041	1.4041		3.4229	3.4229	2.1683	2.1683	1.0919
H9	3.5092	2.6883	2.1705	1.0907	3.4326	2.1686	3.9033	3.4229		4.3295	2.4946	4.9949	4.3242
H10	3.5092	2.6883	2.1705	3.4326	1.0907	3.9033	2.1686	3.4229	4.3295		4.9949	2.4946	4.3242
H11	5.6841	4.6253	3.4230	2.1587	3.9043	1.0917	3.4226	2.1683	2.4946	4.9949		4.3253	2.4973
H12	5.6841	4.6253	3.4230	3.9043	2.1587	3.4226	1.0917	2.1683	4.9949	2.4946	4.3253		2.4973
H13	6.5053	5.3374	3.9021	3.4188	3.4188	2.1668	2.1668	1.0919	4.3242	4.3242	2.4973	2.4973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.116
C2	C3	C5	120.116	C3	C4	C6	119.829
C3	C4	H9	119.545	C3	C5	C7	119.829
C3	C5	H10	119.545	C4	C3	C5	119.769
C4	C6	C8	120.251	C4	C6	H11	119.627
C5	C7	C8	120.251	C5	C7	H12	119.627
C6	C4	H9	120.626	C6	C8	C7	120.072
C6	C8	H13	119.964	C7	C5	H10	120.626
C7	C8	H13	119.964	C8	C6	H11	120.122
C8	C7	H12	120.122

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

using model chemistry: BLYP/6-311G*

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	-0.182
2	C	-0.010
3	C	0.032
4	C	-0.150
5	C	-0.150
6	C	-0.181
7	C	-0.181
8	C	-0.158
9	H	0.203
10	H	0.203
11	H	0.191
12	H	0.191
13	H	0.190

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-311G*

States and conformations

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