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	hartrees
Energy at 0K	-52.419883
Energy at 298.15K	-52.424695
Nuclear repulsion energy	145.062072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3098	3.99
2	A₁	3193	3084	15.24
3	A₁	3166	3057	0.17
4	A₁	2328	2248	42.89
5	A₁	1647	1590	0.64
6	A₁	1509	1457	9.66
7	A₁	1207	1166	0.43
8	A₁	1183	1143	0.80
9	A₁	1038	1003	4.64
10	A₁	996	961	0.71
11	A₁	757	731	3.01
12	A₁	450	435	0.01
13	A₂	1011	977	0.00
14	A₂	885	855	0.00
15	A₂	401	387	0.00
16	B₁	1024	989	0.16
17	B₁	972	938	8.39
18	B₁	797	769	94.25
19	B₁	686	662	25.78
20	B₁	557	538	14.28
21	B₁	382	369	0.08
22	B₁	145	140	1.19
23	B₂	3204	3094	10.59
24	B₂	3181	3072	6.03
25	B₂	1625	1569	0.86
26	B₂	1464	1413	7.41
27	B₂	1374	1326	2.27
28	B₂	1321	1276	0.11
29	B₂	1164	1124	0.18
30	B₂	1093	1056	5.75
31	B₂	615	594	0.10
32	B₂	540	521	0.01
33	B₂	157	151	3.52

Atom	y (Å)	z (Å)
N1	0.000	3.252
C2	0.000	2.071
C3	0.000	0.614
C4	1.239	-0.090
C5	-1.239	-0.090
C6	1.231	-1.504
C7	-1.231	-1.504
C8	0.000	-2.211
H9	2.179	0.466
H10	-2.179	0.466
H11	2.178	-2.051
H12	-2.178	-2.051
H13	0.000	-3.305

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1814	2.6383	3.5648	3.5648	4.9135	4.9135	5.4630	3.5374	3.5374	5.7330	5.7330	6.5571
C2	1.1814		1.4569	2.4910	2.4910	3.7813	3.7813	4.2816	2.7063	2.7063	4.6618	4.6618	5.3757
C3	2.6383	1.4569		1.4249	1.4249	2.4501	2.4501	2.8248	2.1838	2.1838	3.4416	3.4416	3.9189
C4	3.5648	2.4910	1.4249		2.4771	1.4142	2.8454	2.4555	1.0923	3.4623	2.1739	3.9389	3.4448
C5	3.5648	2.4910	1.4249	2.4771		2.8454	1.4142	2.4555	3.4623	1.0923	3.9389	2.1739	3.4448
C6	4.9135	3.7813	2.4501	1.4142	2.8454		2.4612	1.4188	2.1864	3.9377	1.0935	3.4519	2.1807
C7	4.9135	3.7813	2.4501	2.8454	1.4142	2.4612		1.4188	3.9377	2.1864	3.4519	1.0935	2.1807
C8	5.4630	4.2816	2.8248	2.4555	2.4555	1.4188	1.4188		3.4510	3.4510	2.1836	2.1836	1.0941
H9	3.5374	2.7063	2.1838	1.0923	3.4623	2.1864	3.9377	3.4510		4.3576	2.5165	5.0311	4.3546
H10	3.5374	2.7063	2.1838	3.4623	1.0923	3.9377	2.1864	3.4510	4.3576		5.0311	2.5165	4.3546
H11	5.7330	4.6618	3.4416	2.1739	3.9389	1.0935	3.4519	2.1836	2.5165	5.0311		4.3555	2.5129
H12	5.7330	4.6618	3.4416	3.9389	2.1739	3.4519	1.0935	2.1836	5.0311	2.5165	4.3555		2.5129
H13	6.5571	5.3757	3.9189	3.4448	3.4448	2.1807	2.1807	1.0941	4.3546	4.3546	2.5129	2.5129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.631
C2	C3	C5	119.631	C3	C4	C6	119.309
C3	C4	H9	119.773	C3	C5	C7	119.309
C3	C5	H10	119.773	C4	C3	C5	120.738
C4	C6	C8	120.171	C4	C6	H11	119.658
C5	C7	C8	120.171	C5	C7	H12	119.658
C6	C4	H9	120.918	C6	C8	C7	120.302
C6	C8	H13	119.849	C7	C5	H10	120.918
C7	C8	H13	119.849	C8	C6	H11	120.172
C8	C7	H12	120.172

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	N	0.384
2	C	-0.881
3	C	0.081
4	C	-0.123
5	C	-0.123
6	C	-0.339
7	C	-0.339
8	C	-0.269
9	H	0.344
10	H	0.344
11	H	0.311
12	H	0.311
13	H	0.300

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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