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	hartrees
Energy at 0K	-324.512216
Energy at 298.15K	-324.517177
Nuclear repulsion energy	299.904888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3099	2.24
2	A₁	3198	3087	11.21
3	A₁	3179	3068	0.04
4	A₁	2344	2262	25.94
5	A₁	1640	1583	0.98
6	A₁	1523	1469	9.23
7	A₁	1220	1178	0.27
8	A₁	1201	1159	1.07
9	A₁	1050	1013	2.12
10	A₁	1014	978	0.34
11	A₁	770	743	1.92
12	A₁	464	447	0.00
13	A₂	967	933	0.00
14	A₂	868	838	0.00
15	A₂	409	395	0.00
16	B₁	1004	969	0.15
17	B₁	948	915	2.39
18	B₁	790	762	28.09
19	B₁	710	685	23.21
20	B₁	580	560	12.95
21	B₁	396	382	1.11
22	B₁	149	144	2.32
23	B₂	3208	3096	8.68
24	B₂	3190	3078	4.71
25	B₂	1615	1558	1.01
26	B₂	1474	1422	7.74
27	B₂	1351	1304	1.36
28	B₂	1325	1279	0.58
29	B₂	1187	1146	0.07
30	B₂	1103	1065	2.70
31	B₂	636	613	0.16
32	B₂	566	546	0.29
33	B₂	167	161	4.77

Atom	y (Å)	z (Å)
N1	0.000	3.198
C2	0.000	2.040
C3	0.000	0.609
C4	1.214	-0.091
C5	-1.214	-0.091
C6	1.208	-1.480
C7	-1.208	-1.480
C8	0.000	-2.175
H9	2.148	0.460
H10	-2.148	0.460
H11	2.148	-2.021
H12	-2.148	-2.021
H13	0.000	-3.260

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1578	2.5890	3.5056	3.5056	4.8317	4.8317	5.3736	3.4804	3.4804	5.6439	5.6439	6.4584
C2	1.1578		1.4312	2.4525	2.4525	3.7220	3.7220	4.2158	2.6669	2.6669	4.5945	4.5945	5.3006
C3	2.5890	1.4312		1.4013	1.4013	2.4135	2.4135	2.7846	2.1531	2.1531	3.3959	3.3959	3.8695
C4	3.5056	2.4525	1.4013		2.4283	1.3896	2.7926	2.4127	1.0837	3.4067	2.1446	3.8771	3.3944
C5	3.5056	2.4525	1.4013	2.4283		2.7926	1.3896	2.4127	3.4067	1.0837	3.8771	2.1446	3.3944
C6	4.8317	3.7220	2.4135	1.3896	2.7926		2.4162	1.3939	2.1553	3.8762	1.0845	3.3995	2.1514
C7	4.8317	3.7220	2.4135	2.7926	1.3896	2.4162		1.3939	3.8762	2.1553	3.3995	1.0845	2.1514
C8	5.3736	4.2158	2.7846	2.4127	2.4127	1.3939	1.3939		3.3995	3.3995	2.1536	2.1536	1.0848
H9	3.4804	2.6669	2.1531	1.0837	3.4067	2.1553	3.8762	3.3995		4.2957	2.4806	4.9607	4.2954
H10	3.4804	2.6669	2.1531	3.4067	1.0837	3.8762	2.1553	3.3995	4.2957		4.9607	2.4806	4.2954
H11	5.6439	4.5945	3.3959	2.1446	3.8771	1.0845	3.3995	2.1536	2.4806	4.9607		4.2962	2.4799
H12	5.6439	4.5945	3.3959	3.8771	2.1446	3.3995	1.0845	2.1536	4.9607	2.4806	4.2962		2.4799
H13	6.4584	5.3006	3.8695	3.3944	3.3944	2.1514	2.1514	1.0848	4.2954	4.2954	2.4799	2.4799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.954
C2	C3	C5	119.954	C3	C4	C6	119.703
C3	C4	H9	119.544	C3	C5	C7	119.703
C3	C5	H10	119.544	C4	C3	C5	120.093
C4	C6	C8	120.171	C4	C6	H11	119.667
C5	C7	C8	120.171	C5	C7	H12	119.667
C6	C4	H9	120.753	C6	C8	C7	120.157
C6	C8	H13	119.921	C7	C5	H10	120.753
C7	C8	H13	119.921	C8	C6	H11	120.161
C8	C7	H12	120.161

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.333
2	C	0.206
3	C	0.197
4	C	-0.186
5	C	-0.186
6	C	-0.090
7	C	-0.090
8	C	-0.107
9	H	0.125
10	H	0.125
11	H	0.113
12	H	0.113
13	H	0.112

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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