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	hartrees
Energy at 0K	-323.533403
Energy at 298.15K	-323.538202
Nuclear repulsion energy	299.252845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3084	5.59
2	A₁	3276	3072	11.17
3	A₁	3260	3056	0.00
4	A₁	2377	2228	4.10
5	A₁	1713	1606	0.03
6	A₁	1576	1478	10.41
7	A₁	1249	1171	0.03
8	A₁	1235	1158	0.30
9	A₁	1076	1009	2.34
10	A₁	1035	971	0.43
11	A₁	783	734	1.46
12	A₁	469	440	0.00
13	A₂	951	891	0.00
14	A₂	859	806	0.00
15	A₂	398	373	0.00
16	B₁	949	890	0.15
17	B₁	911	854	1.25
18	B₁	751	704	66.99
19	B₁	588	552	4.98
20	B₁	530	497	8.57
21	B₁	375	351	1.36
22	B₁	145	136	2.14
23	B₂	3284	3079	14.03
24	B₂	3269	3065	2.78
25	B₂	1686	1581	2.08
26	B₂	1525	1430	5.98
27	B₂	1387	1300	0.29
28	B₂	1326	1244	2.59
29	B₂	1209	1134	0.42
30	B₂	1133	1062	2.00
31	B₂	645	605	0.14
32	B₂	555	520	0.18
33	B₂	165	155	4.71

Atom	y (Å)	z (Å)
N1	0.000	3.213
C2	0.000	2.048
C3	0.000	0.602
C4	1.216	-0.092
C5	-1.216	-0.092
C6	1.209	-1.484
C7	-1.209	-1.484
C8	0.000	-2.180
H9	2.148	0.458
H10	-2.148	0.458
H11	2.146	-2.024
H12	-2.146	-2.024
H13	0.000	-3.262

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1657	2.6116	3.5218	3.5218	4.8508	4.8508	5.3938	3.4938	3.4938	5.6606	5.6606	6.4756
C2	1.1657		1.4459	2.4610	2.4610	3.7333	3.7333	4.2281	2.6723	2.6723	4.6032	4.6032	5.3100
C3	2.6116	1.4459		1.4001	1.4001	2.4113	2.4113	2.7822	2.1525	2.1525	3.3918	3.3918	3.8640
C4	3.5218	2.4610	1.4001		2.4326	1.3926	2.7971	2.4171	1.0813	3.4086	2.1449	3.8787	3.3959
C5	3.5218	2.4610	1.4001	2.4326		2.7971	1.3926	2.4171	3.4086	1.0813	3.8787	2.1449	3.3959
C6	4.8508	3.7333	2.4113	1.3926	2.7971		2.4190	1.3955	2.1567	3.8784	1.0816	3.3992	2.1504
C7	4.8508	3.7333	2.4113	2.7971	1.3926	2.4190		1.3955	3.8784	2.1567	3.3992	1.0816	2.1504
C8	5.3938	4.2281	2.7822	2.4171	2.4171	1.3955	1.3955		3.4018	3.4018	2.1522	2.1522	1.0818
H9	3.4938	2.6723	2.1525	1.0813	3.4086	2.1567	3.8784	3.4018		4.2954	2.4821	4.9599	4.2954
H10	3.4938	2.6723	2.1525	3.4086	1.0813	3.8784	2.1567	3.4018	4.2954		4.9599	2.4821	4.2954
H11	5.6606	4.6032	3.3918	2.1449	3.8787	1.0816	3.3992	2.1522	2.4821	4.9599		4.2930	2.4778
H12	5.6606	4.6032	3.3918	3.8787	2.1449	3.3992	1.0816	2.1522	4.9599	2.4821	4.2930		2.4778
H13	6.4756	5.3100	3.8640	3.3959	3.3959	2.1504	2.1504	1.0818	4.2954	4.2954	2.4778	2.4778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.689
C2	C3	C5	119.689	C3	C4	C6	119.408
C3	C4	H9	119.779	C3	C5	C7	119.408
C3	C5	H10	119.779	C4	C3	C5	120.621
C4	C6	C8	120.206	C4	C6	H11	119.682
C5	C7	C8	120.206	C5	C7	H12	119.682
C6	C4	H9	120.813	C6	C8	C7	120.150
C6	C8	H13	119.925	C7	C5	H10	120.813
C7	C8	H13	119.925	C8	C6	H11	120.112
C8	C7	H12	120.112

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

using model chemistry: CCD/6-31G**

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: CCD/6-31G**

States and conformations

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