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	hartrees
Energy at 0K	-324.564471
Energy at 298.15K	-324.569421
Nuclear repulsion energy	299.853235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3095	3.33
2	A₁	3190	3083	18.68
3	A₁	3171	3064	0.08
4	A₁	2339	2260	26.90
5	A₁	1649	1593	0.94
6	A₁	1532	1480	10.36
7	A₁	1222	1180	0.37
8	A₁	1207	1166	1.17
9	A₁	1051	1016	3.65
10	A₁	1018	984	0.18
11	A₁	774	748	2.30
12	A₁	467	451	0.00
13	A₂	972	940	0.00
14	A₂	854	825	0.00
15	A₂	409	395	0.00
16	B₁	1003	969	0.08
17	B₁	938	906	3.10
18	B₁	777	751	40.93
19	B₁	704	680	40.00
20	B₁	575	555	19.43
21	B₁	392	379	0.52
22	B₁	146	141	1.58
23	B₂	3200	3092	16.12
24	B₂	3182	3074	6.74
25	B₂	1622	1567	1.28
26	B₂	1483	1433	7.95
27	B₂	1363	1317	0.85
28	B₂	1324	1279	1.46
29	B₂	1192	1151	0.18
30	B₂	1107	1070	4.02
31	B₂	641	619	0.16
32	B₂	572	552	0.21
33	B₂	169	163	4.29

Atom	y (Å)	z (Å)
N1	0.000	3.197
C2	0.000	2.042
C3	0.000	0.610
C4	1.215	-0.090
C5	-1.215	-0.090
C6	1.208	-1.481
C7	-1.208	-1.481
C8	0.000	-2.176
H9	2.150	0.458
H10	-2.150	0.458
H11	2.148	-2.022
H12	-2.148	-2.022
H13	0.000	-3.261

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1551	2.5869	3.5048	3.5048	4.8313	4.8313	5.3734	3.4822	3.4822	5.6441	5.6441	6.4585
C2	1.1551		1.4317	2.4541	2.4541	3.7241	3.7241	4.2183	2.6705	2.6705	4.5969	4.5969	5.3033
C3	2.5869	1.4317		1.4022	1.4022	2.4150	2.4150	2.7865	2.1551	2.1551	3.3977	3.3977	3.8716
C4	3.5048	2.4541	1.4022		2.4291	1.3902	2.7934	2.4137	1.0840	3.4087	2.1455	3.8782	3.3956
C5	3.5048	2.4541	1.4022	2.4291		2.7934	1.3902	2.4137	3.4087	1.0840	3.8782	2.1455	3.3956
C6	4.8313	3.7241	2.4150	1.3902	2.7934		2.4167	1.3943	2.1548	3.8773	1.0848	3.4001	2.1520
C7	4.8313	3.7241	2.4150	2.7934	1.3902	2.4167		1.3943	3.8773	2.1548	3.4001	1.0848	2.1520
C8	5.3734	4.2183	2.7865	2.4137	2.4137	1.3943	1.3943		3.3999	3.3999	2.1539	2.1539	1.0851
H9	3.4822	2.6705	2.1551	1.0840	3.4087	2.1548	3.8773	3.3999		4.2994	2.4797	4.9621	4.2956
H10	3.4822	2.6705	2.1551	3.4087	1.0840	3.8773	2.1548	3.3999	4.2994		4.9621	2.4797	4.2956
H11	5.6441	4.5969	3.3977	2.1455	3.8782	1.0848	3.4001	2.1539	2.4797	4.9621		4.2967	2.4802
H12	5.6441	4.5969	3.3977	3.8782	2.1455	3.4001	1.0848	2.1539	4.9621	2.4797	4.2967		2.4802
H13	6.4585	5.3033	3.8716	3.3956	3.3956	2.1520	2.1520	1.0851	4.2956	4.2956	2.4802	2.4802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.981
C2	C3	C5	119.981	C3	C4	C6	119.726
C3	C4	H9	119.643	C3	C5	C7	119.726
C3	C5	H10	119.643	C4	C3	C5	120.037
C4	C6	C8	120.184	C4	C6	H11	119.685
C5	C7	C8	120.184	C5	C7	H12	119.685
C6	C4	H9	120.632	C6	C8	C7	120.144
C6	C8	H13	119.928	C7	C5	H10	120.632
C7	C8	H13	119.928	C8	C6	H11	120.131
C8	C7	H12	120.131

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.218
2	C	0.021
3	C	0.026
4	C	-0.163
5	C	-0.163
6	C	-0.196
7	C	-0.196
8	C	-0.174
9	H	0.221
10	H	0.221
11	H	0.208
12	H	0.208
13	H	0.207

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-311G*

States and conformations

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