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	hartrees
Energy at 0K	-319.025295
Energy at 298.15K	-319.029645
Nuclear repulsion energy	292.228386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3446	3446	0.55
2	A₁	3434	3434	1.58
3	A₁	3422	3422	0.03
4	A₁	2309	2309	25.68
5	A₁	1723	1723	0.15
6	A₁	1614	1614	4.83
7	A₁	1251	1251	1.01
8	A₁	1247	1247	0.06
9	A₁	1088	1088	0.01
10	A₁	1049	1049	0.54
11	A₁	781	781	0.25
12	A₁	465	465	0.03
13	A₂	1020	1020	0.00
14	A₂	893	893	0.00
15	A₂	413	413	0.00
16	B₁	1037	1037	0.00
17	B₁	963	963	0.73
18	B₁	785	785	11.02
19	B₁	718	718	5.07
20	B₁	551	551	4.00
21	B₁	372	372	1.29
22	B₁	142	142	1.81
23	B₂	3440	3440	4.10
24	B₂	3429	3429	0.16
25	B₂	1699	1699	0.97
26	B₂	1559	1559	3.64
27	B₂	1412	1412	0.31
28	B₂	1253	1253	0.32
29	B₂	1147	1147	0.00
30	B₂	1113	1113	1.87
31	B₂	649	649	0.05
32	B₂	544	544	0.11
33	B₂	160	160	3.11

Atom	y (Å)	z (Å)
N1	0.000	3.311
C2	0.000	2.104
C3	0.000	0.613
C4	1.238	-0.102
C5	-1.238	-0.102
C6	1.233	-1.523
C7	-1.233	-1.523
C8	0.000	-2.233
H9	2.195	0.456
H10	-2.195	0.456
H11	2.192	-2.075
H12	-2.192	-2.075
H13	0.000	-3.341

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.2074	2.6980	3.6308	3.6308	4.9886	4.9886	5.5445	3.6009	3.6009	5.8152	5.8152	6.6520
C2	1.2074		1.4906	2.5295	2.5295	3.8302	3.8302	4.3371	2.7441	2.7441	4.7189	4.7189	5.4446
C3	2.6980	1.4906		1.4298	1.4298	2.4660	2.4660	2.8465	2.2002	2.2002	3.4687	3.4687	3.9539
C4	3.6308	2.5295	1.4298		2.4762	1.4207	2.8500	2.4648	1.1076	3.4778	2.1915	3.9573	3.4673
C5	3.6308	2.5295	1.4298	2.4762		2.8500	1.4207	2.4648	3.4778	1.1076	3.9573	2.1915	3.4673
C6	4.9886	3.8302	2.4660	1.4207	2.8500		2.4653	1.4228	2.2004	3.9576	1.1073	3.4693	2.1965
C7	4.9886	3.8302	2.4660	2.8500	1.4207	2.4653		1.4228	3.9576	2.2004	3.4693	1.1073	2.1965
C8	5.5445	4.3371	2.8465	2.4648	2.4648	1.4228	1.4228		3.4714	3.4714	2.1982	2.1982	1.1074
H9	3.6009	2.7441	2.2002	1.1076	3.4778	2.2004	3.9576	3.4714		4.3891	2.5312	5.0649	4.3857
H10	3.6009	2.7441	2.2002	3.4778	1.1076	3.9576	2.2004	3.4714	4.3891		5.0649	2.5312	4.3857
H11	5.8152	4.7189	3.4687	2.1915	3.9573	1.1073	3.4693	2.1982	2.5312	5.0649		4.3849	2.5317
H12	5.8152	4.7189	3.4687	3.9573	2.1915	3.4693	1.1073	2.1982	5.0649	2.5312	4.3849		2.5317
H13	6.6520	5.4446	3.9539	3.4673	3.4673	2.1965	2.1965	1.1074	4.3857	4.3857	2.5317	2.5317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.013
C2	C3	C5	120.013	C3	C4	C6	119.793
C3	C4	H9	119.711	C3	C5	C7	119.793
C3	C5	H10	119.711	C4	C3	C5	119.974
C4	C6	C8	120.185	C4	C6	H11	119.692
C5	C7	C8	120.185	C5	C7	H12	119.692
C6	C4	H9	120.495	C6	C8	C7	120.070
C6	C8	H13	119.965	C7	C5	H10	120.495
C7	C8	H13	119.965	C8	C6	H11	120.124
C8	C7	H12	120.124

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

using model chemistry: QCISD/STO-3G

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

using model chemistry: QCISD/STO-3G

States and conformations

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