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	hartrees
Energy at 0K	-324.188592
Energy at 298.15K	-324.193384
Nuclear repulsion energy	299.010302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3113	2.60
2	A₁	3123	3102	9.03
3	A₁	3105	3083	0.02
4	A₁	2248	2233	21.39
5	A₁	1598	1587	0.79
6	A₁	1478	1468	7.62
7	A₁	1194	1186	0.83
8	A₁	1166	1158	0.79
9	A₁	1025	1018	3.30
10	A₁	991	984	0.28
11	A₁	755	749	1.50
12	A₁	453	449	0.00
13	A₂	953	947	0.00
14	A₂	830	824	0.00
15	A₂	393	390	0.00
16	B₁	977	970	0.08
17	B₁	913	907	3.09
18	B₁	754	749	34.01
19	B₁	686	681	33.70
20	B₁	551	547	15.55
21	B₁	375	372	0.43
22	B₁	140	139	1.69
23	B₂	3132	3111	7.58
24	B₂	3115	3093	3.99
25	B₂	1572	1561	1.10
26	B₂	1434	1425	6.87
27	B₂	1339	1330	1.16
28	B₂	1299	1290	0.01
29	B₂	1153	1145	0.04
30	B₂	1076	1069	4.50
31	B₂	618	614	0.12
32	B₂	549	546	0.08
33	B₂	159	158	3.90

Atom	y (Å)	z (Å)
N1	0.000	3.208
C2	0.000	2.042
C3	0.000	0.613
C4	1.218	-0.091
C5	-1.218	-0.091
C6	1.211	-1.484
C7	-1.211	-1.484
C8	0.000	-2.181
H9	2.157	0.462
H10	-2.157	0.462
H11	2.156	-2.028
H12	-2.156	-2.028
H13	0.000	-3.272

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1662	2.5953	3.5167	3.5167	4.8455	4.8455	5.3892	3.4916	3.4916	5.6621	5.6621	6.4798
C2	1.1662		1.4291	2.4561	2.4561	3.7277	3.7277	4.2230	2.6734	2.6734	4.6052	4.6052	5.3136
C3	2.5953	1.4291		1.4066	1.4066	2.4210	2.4210	2.7939	2.1619	2.1619	3.4087	3.4087	3.8845
C4	3.5167	2.4561	1.4066		2.4358	1.3927	2.7997	2.4191	1.0896	3.4196	2.1517	3.8900	3.4059
C5	3.5167	2.4561	1.4066	2.4358		2.7997	1.3927	2.4191	3.4196	1.0896	3.8900	2.1517	3.4059
C6	4.8455	3.7277	2.4210	1.3927	2.7997		2.4217	1.3974	2.1635	3.8893	1.0903	3.4103	2.1595
C7	4.8455	3.7277	2.4210	2.7997	1.3927	2.4217		1.3974	3.8893	2.1635	3.4103	1.0903	2.1595
C8	5.3892	4.2230	2.7939	2.4191	2.4191	1.3974	1.3974		3.4115	3.4115	2.1613	2.1613	1.0905
H9	3.4916	2.6734	2.1619	1.0896	3.4196	2.1635	3.8893	3.4115		4.3134	2.4897	4.9796	4.3119
H10	3.4916	2.6734	2.1619	3.4196	1.0896	3.8893	2.1635	3.4115	4.3134		4.9796	2.4897	4.3119
H11	5.6621	4.6052	3.4087	2.1517	3.8900	1.0903	3.4103	2.1613	2.4897	4.9796		4.3116	2.4890
H12	5.6621	4.6052	3.4087	3.8900	2.1517	3.4103	1.0903	2.1613	4.9796	2.4897	4.3116		2.4890
H13	6.4798	5.3136	3.8845	3.4059	3.4059	2.1595	2.1595	1.0905	4.3119	4.3119	2.4890	2.4890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.021
C2	C3	C5	120.021	C3	C4	C6	119.730
C3	C4	H9	119.473	C3	C5	C7	119.730
C3	C5	H10	119.473	C4	C3	C5	119.958
C4	C6	C8	120.235	C4	C6	H11	119.634
C5	C7	C8	120.235	C5	C7	H12	119.634
C6	C4	H9	120.797	C6	C8	C7	120.112
C6	C8	H13	119.944	C7	C5	H10	120.797
C7	C8	H13	119.944	C8	C6	H11	120.131
C8	C7	H12	120.131

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.091
2	C	-0.104
3	C	0.107
4	C	-0.102
5	C	-0.102
6	C	-0.089
7	C	-0.089
8	C	-0.091
9	H	0.114
10	H	0.114
11	H	0.111
12	H	0.111
13	H	0.111

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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