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	hartrees
Energy at 0K	-323.493164
Energy at 298.15K	-323.497930
Nuclear repulsion energy	299.032522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3066	5.19
2	A₁	3227	3055	9.92
3	A₁	3211	3039	0.01
4	A₁	2376	2249	4.63
5	A₁	1707	1616	0.02
6	A₁	1569	1485	12.77
7	A₁	1247	1180	0.13
8	A₁	1235	1169	0.47
9	A₁	1076	1018	3.06
10	A₁	1036	980	0.42
11	A₁	784	742	1.57
12	A₁	469	444	0.00
13	A₂	929	879	0.00
14	A₂	848	803	0.00
15	A₂	400	378	0.00
16	B₁	927	877	0.29
17	B₁	896	848	1.29
18	B₁	746	706	75.98
19	B₁	597	565	5.03
20	B₁	533	504	10.49
21	B₁	376	356	1.32
22	B₁	145	137	2.05
23	B₂	3235	3062	11.95
24	B₂	3220	3048	2.66
25	B₂	1681	1591	2.28
26	B₂	1519	1437	7.60
27	B₂	1379	1306	0.27
28	B₂	1323	1252	2.80
29	B₂	1212	1147	0.43
30	B₂	1132	1072	2.68
31	B₂	646	611	0.16
32	B₂	556	526	0.18
33	B₂	165	156	4.71

Atom	y (Å)	z (Å)
N1	0.000	3.214
C2	0.000	2.048
C3	0.000	0.602
C4	1.217	-0.091
C5	-1.217	-0.091
C6	1.210	-1.484
C7	-1.210	-1.484
C8	0.000	-2.181
H9	2.154	0.461
H10	-2.154	0.461
H11	2.153	-2.028
H12	-2.153	-2.028
H13	0.000	-3.269

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1657	2.6118	3.5217	3.5217	4.8512	4.8512	5.3943	3.4950	3.4950	5.6660	5.6660	6.4826
C2	1.1657		1.4460	2.4610	2.4610	3.7336	3.7336	4.2286	2.6752	2.6752	4.6090	4.6090	5.3169
C3	2.6118	1.4460		1.4004	1.4004	2.4116	2.4116	2.7826	2.1585	2.1585	3.3982	3.3982	3.8709
C4	3.5217	2.4610	1.4004		2.4339	1.3931	2.7983	2.4180	1.0877	3.4158	2.1506	3.8863	3.4028
C5	3.5217	2.4610	1.4004	2.4339		2.7983	1.3931	2.4180	3.4158	1.0877	3.8863	2.1506	3.4028
C6	4.8512	3.7336	2.4116	1.3931	2.7983		2.4200	1.3961	2.1624	3.8860	1.0880	3.4063	2.1562
C7	4.8512	3.7336	2.4116	2.7983	1.3931	2.4200		1.3961	3.8860	2.1624	3.4063	1.0880	2.1562
C8	5.3943	4.2286	2.7826	2.4180	2.4180	1.3961	1.3961		3.4087	3.4087	2.1581	2.1581	1.0883
H9	3.4950	2.6752	2.1585	1.0877	3.4158	2.1624	3.8860	3.4087		4.3078	2.4887	4.9740	4.3074
H10	3.4950	2.6752	2.1585	3.4158	1.0877	3.8860	2.1624	3.4087	4.3078		4.9740	2.4887	4.3074
H11	5.6660	4.6090	3.3982	2.1506	3.8863	1.0880	3.4063	2.1581	2.4887	4.9740		4.3053	2.4850
H12	5.6660	4.6090	3.3982	3.8863	2.1506	3.4063	1.0880	2.1581	4.9740	2.4887	4.3053		2.4850
H13	6.4826	5.3169	3.8709	3.4028	3.4028	2.1562	2.1562	1.0883	4.3074	4.3074	2.4850	2.4850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.662
C2	C3	C5	119.662	C3	C4	C6	119.377
C3	C4	H9	119.815	C3	C5	C7	119.377
C3	C5	H10	119.815	C4	C3	C5	120.676
C4	C6	C8	120.208	C4	C6	H11	119.668
C5	C7	C8	120.208	C5	C7	H12	119.668
C6	C4	H9	120.808	C6	C8	C7	120.154
C6	C8	H13	119.923	C7	C5	H10	120.808
C7	C8	H13	119.923	C8	C6	H11	120.124
C8	C7	H12	120.124

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)