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	hartrees
Energy at 0K	-324.088281
Energy at 298.15K	-324.093012
Nuclear repulsion energy	297.707396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3112	2.46
2	A₁	3143	3100	10.65
3	A₁	3124	3082	0.02
4	A₁	2260	2229	20.45
5	A₁	1611	1589	0.88
6	A₁	1485	1465	6.85
7	A₁	1199	1183	0.71
8	A₁	1171	1155	0.91
9	A₁	1029	1015	2.67
10	A₁	987	973	0.55
11	A₁	755	745	1.73
12	A₁	452	446	0.00
13	A₂	938	926	0.00
14	A₂	826	815	0.00
15	A₂	393	388	0.00
16	B₁	967	954	0.03
17	B₁	902	889	2.31
18	B₁	748	737	32.39
19	B₁	680	671	24.83
20	B₁	552	544	14.04
21	B₁	376	371	0.82
22	B₁	141	139	1.86
23	B₂	3152	3109	8.37
24	B₂	3134	3091	4.57
25	B₂	1585	1563	0.88
26	B₂	1440	1421	6.41
27	B₂	1358	1339	0.92
28	B₂	1299	1282	0.00
29	B₂	1158	1142	0.02
30	B₂	1081	1066	3.70
31	B₂	617	608	0.10
32	B₂	541	534	0.04
33	B₂	158	156	3.82

Atom	y (Å)	z (Å)
N1	0.000	3.225
C2	0.000	2.048
C3	0.000	0.614
C4	1.224	-0.092
C5	-1.224	-0.092
C6	1.216	-1.490
C7	-1.216	-1.490
C8	0.000	-2.190
H9	2.165	0.464
H10	-2.165	0.464
H11	2.164	-2.036
H12	-2.164	-2.036
H13	0.000	-3.284

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1766	2.6103	3.5349	3.5349	4.8689	4.8689	5.4147	3.5086	3.5086	5.6880	5.6880	6.5086
C2	1.1766		1.4337	2.4649	2.4649	3.7412	3.7412	4.2381	2.6828	2.6828	4.6215	4.6215	5.3320
C3	2.6103	1.4337		1.4128	1.4128	2.4304	2.4304	2.8044	2.1701	2.1701	3.4211	3.4211	3.8983
C4	3.5349	2.4649	1.4128		2.4473	1.3983	2.8119	2.4291	1.0927	3.4337	2.1593	3.9055	3.4187
C5	3.5349	2.4649	1.4128	2.4473		2.8119	1.3983	2.4291	3.4337	1.0927	3.9055	2.1593	3.4187
C6	4.8689	3.7412	2.4304	1.3983	2.8119		2.4319	1.4031	2.1718	3.9046	1.0936	3.4233	2.1672
C7	4.8689	3.7412	2.4304	2.8119	1.3983	2.4319		1.4031	3.9046	2.1718	3.4233	1.0936	2.1672
C8	5.4147	4.2381	2.8044	2.4291	2.4291	1.4031	1.4031		3.4246	3.4246	2.1691	2.1691	1.0938
H9	3.5086	2.6828	2.1701	1.0927	3.4337	2.1718	3.9046	3.4246		4.3297	2.4993	4.9982	4.3278
H10	3.5086	2.6828	2.1701	3.4337	1.0927	3.9046	2.1718	3.4246	4.3297		4.9982	2.4993	4.3278
H11	5.6880	4.6215	3.4211	2.1593	3.9055	1.0936	3.4233	2.1691	2.4993	4.9982		4.3272	2.4978
H12	5.6880	4.6215	3.4211	3.9055	2.1593	3.4233	1.0936	2.1691	4.9982	2.4993	4.3272		2.4978
H13	6.5086	5.3320	3.8983	3.4187	3.4187	2.1672	2.1672	1.0938	4.3278	4.3278	2.4978	2.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.985
C2	C3	C5	119.985	C3	C4	C6	119.669
C3	C4	H9	119.476	C3	C5	C7	119.669
C3	C5	H10	119.476	C4	C3	C5	120.029
C4	C6	C8	120.248	C4	C6	H11	119.621
C5	C7	C8	120.248	C5	C7	H12	119.621
C6	C4	H9	120.854	C6	C8	C7	120.136
C6	C8	H13	119.932	C7	C5	H10	120.854
C7	C8	H13	119.932	C8	C6	H11	120.131
C8	C7	H12	120.131

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

using model chemistry: PBEPBE/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	-0.473
2	C	0.249
3	C	0.077
4	C	-0.080
5	C	-0.080
6	C	-0.102
7	C	-0.102
8	C	-0.083
9	H	0.125
10	H	0.125
11	H	0.115
12	H	0.115
13	H	0.113

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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