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	hartrees
Energy at 0K	-323.630292
Energy at 298.15K	-323.635080
Nuclear repulsion energy	298.927210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3093	4.22
2	A₁	3225	3080	9.38
3	A₁	3207	3063	0.00
4	A₁	2364	2258	3.36
5	A₁	1684	1609	0.07
6	A₁	1547	1478	11.19
7	A₁	1233	1177	0.06
8	A₁	1212	1158	0.20
9	A₁	1059	1011	2.77
10	A₁	1021	975	0.37
11	A₁	774	739	1.57
12	A₁	465	444	0.01
13	A₂	950	907	0.00
14	A₂	855	817	0.00
15	A₂	394	376	0.00
16	B₁	937	895	0.29
17	B₁	908	867	1.66
18	B₁	749	716	74.11
19	B₁	582	556	16.50
20	B₁	516	493	3.90
21	B₁	375	358	0.53
22	B₁	144	138	1.48
23	B₂	3233	3088	10.67
24	B₂	3217	3073	2.81
25	B₂	1658	1583	2.17
26	B₂	1497	1429	6.34
27	B₂	1360	1299	0.20
28	B₂	1299	1240	2.78
29	B₂	1184	1131	0.51
30	B₂	1113	1063	2.59
31	B₂	639	610	0.16
32	B₂	560	535	0.15
33	B₂	166	159	4.27

Atom	y (Å)	z (Å)
N1	0.000	3.210
C2	0.000	2.052
C3	0.000	0.605
C4	1.218	-0.090
C5	-1.218	-0.090
C6	1.212	-1.486
C7	-1.212	-1.486
C8	0.000	-2.184
H9	2.153	0.462
H10	-2.153	0.462
H11	2.153	-2.027
H12	-2.153	-2.027
H13	0.000	-3.270

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1587	2.6052	3.5180	3.5180	4.8498	4.8498	5.3941	3.4911	3.4911	5.6629	5.6629	6.4804
C2	1.1587		1.4465	2.4639	2.4639	3.7391	3.7391	4.2355	2.6761	2.6761	4.6123	4.6123	5.3217
C3	2.6052	1.4465		1.4024	1.4024	2.4165	2.4165	2.7889	2.1574	2.1574	3.4007	3.4007	3.8752
C4	3.5180	2.4639	1.4024		2.4358	1.3955	2.8017	2.4221	1.0856	3.4154	2.1511	3.8877	3.4051
C5	3.5180	2.4639	1.4024	2.4358		2.8017	1.3955	2.4221	3.4154	1.0856	3.8877	2.1511	3.4051
C6	4.8498	3.7391	2.4165	1.3955	2.8017		2.4232	1.3983	2.1630	3.8873	1.0860	3.4077	2.1569
C7	4.8498	3.7391	2.4165	2.8017	1.3955	2.4232		1.3983	3.8873	2.1630	3.4077	1.0860	2.1569
C8	5.3941	4.2355	2.7889	2.4221	2.4221	1.3983	1.3983		3.4108	3.4108	2.1585	2.1585	1.0862
H9	3.4911	2.6761	2.1574	1.0856	3.4154	2.1630	3.8873	3.4108		4.3053	2.4893	4.9733	4.3083
H10	3.4911	2.6761	2.1574	3.4154	1.0856	3.8873	2.1630	3.4108	4.3053		4.9733	2.4893	4.3083
H11	5.6629	4.6123	3.4007	2.1511	3.8877	1.0860	3.4077	2.1585	2.4893	4.9733		4.3056	2.4857
H12	5.6629	4.6123	3.4007	3.8877	2.1511	3.4077	1.0860	2.1585	4.9733	2.4893	4.3056		2.4857
H13	6.4804	5.3217	3.8752	3.4051	3.4051	2.1569	2.1569	1.0862	4.3083	4.3083	2.4857	2.4857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.722
C2	C3	C5	119.722	C3	C4	C6	119.464
C3	C4	H9	119.715	C3	C5	C7	119.464
C3	C5	H10	119.715	C4	C3	C5	120.556
C4	C6	C8	120.210	C4	C6	H11	119.668
C5	C7	C8	120.210	C5	C7	H12	119.668
C6	C4	H9	120.822	C6	C8	C7	120.096
C6	C8	H13	119.952	C7	C5	H10	120.822
C7	C8	H13	119.952	C8	C6	H11	120.122
C8	C7	H12	120.122

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

using model chemistry: CCD/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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All results from a given calculation for C6H5CN (phenyl cyanide)

using model chemistry: CCD/6-311G**

States and conformations

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