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	hartrees
Energy at 0K	-324.500078
Energy at 298.15K	-324.505006
Nuclear repulsion energy	299.188630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3094	2.73
2	A₁	3208	3082	13.16
3	A₁	3189	3064	0.06
4	A₁	2349	2257	26.23
5	A₁	1657	1592	0.95
6	A₁	1535	1474	8.45
7	A₁	1225	1177	0.26
8	A₁	1206	1159	1.15
9	A₁	1054	1013	2.52
10	A₁	1017	977	0.39
11	A₁	774	744	2.14
12	A₁	465	447	0.00
13	A₂	981	943	0.00
14	A₂	861	827	0.00
15	A₂	411	395	0.00
16	B₁	1010	971	0.04
17	B₁	942	905	2.36
18	B₁	778	747	32.66
19	B₁	704	677	22.69
20	B₁	570	548	13.47
21	B₁	392	376	1.16
22	B₁	147	141	2.26
23	B₂	3217	3091	10.43
24	B₂	3199	3074	5.23
25	B₂	1631	1567	0.96
26	B₂	1486	1428	6.66
27	B₂	1363	1310	1.43
28	B₂	1336	1284	0.66
29	B₂	1192	1145	0.10
30	B₂	1110	1066	2.91
31	B₂	638	613	0.11
32	B₂	559	537	0.14
33	B₂	165	159	4.50

Atom	y (Å)	z (Å)
N1	0.000	3.208
C2	0.000	2.045
C3	0.000	0.609
C4	1.217	-0.091
C5	-1.217	-0.091
C6	1.211	-1.484
C7	-1.211	-1.484
C8	0.000	-2.180
H9	2.152	0.459
H10	-2.152	0.459
H11	2.151	-2.026
H12	-2.151	-2.026
H13	0.000	-3.266

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1633	2.5986	3.5167	3.5167	4.8454	4.8454	5.3882	3.4916	3.4916	5.6586	5.6586	6.4740
C2	1.1633		1.4353	2.4585	2.4585	3.7303	3.7303	4.2249	2.6736	2.6736	4.6039	4.6039	5.3107
C3	2.5986	1.4353		1.4046	1.4046	2.4180	2.4180	2.7896	2.1577	2.1577	3.4017	3.4017	3.8755
C4	3.5167	2.4585	1.4046		2.4349	1.3925	2.7991	2.4178	1.0847	3.4144	2.1481	3.8846	3.4003
C5	3.5167	2.4585	1.4046	2.4349		2.7991	1.3925	2.4178	3.4144	1.0847	3.8846	2.1481	3.4003
C6	4.8454	3.7303	2.4180	1.3925	2.7991		2.4214	1.3967	2.1587	3.8838	1.0855	3.4053	2.1547
C7	4.8454	3.7303	2.4180	2.7991	1.3925	2.4214		1.3967	3.8838	2.1587	3.4053	1.0855	2.1547
C8	5.3882	4.2249	2.7896	2.4178	2.4178	1.3967	1.3967		3.4054	3.4054	2.1568	2.1568	1.0859
H9	3.4916	2.6736	2.1577	1.0847	3.4144	2.1587	3.8838	3.4054		4.3048	2.4845	4.9693	4.3020
H10	3.4916	2.6736	2.1577	3.4144	1.0847	3.8838	2.1587	3.4054	4.3048		4.9693	2.4845	4.3020
H11	5.6586	4.6039	3.4017	2.1481	3.8846	1.0855	3.4053	2.1568	2.4845	4.9693		4.3025	2.4832
H12	5.6586	4.6039	3.4017	3.8846	2.1481	3.4053	1.0855	2.1568	4.9693	2.4845	4.3025		2.4832
H13	6.4740	5.3107	3.8755	3.4003	3.4003	2.1547	2.1547	1.0859	4.3020	4.3020	2.4832	2.4832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.921
C2	C3	C5	119.921	C3	C4	C6	119.644
C3	C4	H9	119.615	C3	C5	C7	119.644
C3	C5	H10	119.615	C4	C3	C5	120.159
C4	C6	C8	120.187	C4	C6	H11	119.678
C5	C7	C8	120.187	C5	C7	H12	119.678
C6	C4	H9	120.742	C6	C8	C7	120.179
C6	C8	H13	119.910	C7	C5	H10	120.742
C7	C8	H13	119.910	C8	C6	H11	120.135
C8	C7	H12	120.135

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.476
2	C	0.242
3	C	0.096
4	C	-0.075
5	C	-0.075
6	C	-0.089
7	C	-0.089
8	C	-0.072
9	H	0.115
10	H	0.115
11	H	0.103
12	H	0.103
13	H	0.101

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G**

States and conformations

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