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	hartrees
Energy at 0K	-324.416671
Energy at 298.15K	-324.421629
Nuclear repulsion energy	300.023258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3094	2.68
2	A₁	3240	3082	9.32
3	A₁	3221	3065	0.04
4	A₁	2381	2266	28.85
5	A₁	1683	1601	1.00
6	A₁	1545	1470	9.86
7	A₁	1240	1179	0.69
8	A₁	1212	1153	1.16
9	A₁	1065	1013	3.09
10	A₁	1023	973	0.60
11	A₁	780	742	2.13
12	A₁	466	444	0.00
13	A₂	992	944	0.00
14	A₂	867	825	0.00
15	A₂	410	390	0.00
16	B₁	1019	970	0.03
17	B₁	949	903	2.76
18	B₁	781	743	37.85
19	B₁	708	674	28.51
20	B₁	575	547	16.44
21	B₁	393	374	0.93
22	B₁	147	140	2.03
23	B₂	3249	3091	7.06
24	B₂	3232	3075	3.95
25	B₂	1657	1577	0.88
26	B₂	1497	1424	8.11
27	B₂	1383	1316	2.05
28	B₂	1348	1282	0.11
29	B₂	1196	1138	0.12
30	B₂	1119	1065	3.78
31	B₂	638	607	0.15
32	B₂	565	538	0.16
33	B₂	165	157	4.45

Atom	y (Å)	z (Å)
N1	0.000	3.199
C2	0.000	2.038
C3	0.000	0.606
C4	1.214	-0.091
C5	-1.214	-0.091
C6	1.207	-1.479
C7	-1.207	-1.479
C8	0.000	-2.173
H9	2.148	0.459
H10	-2.148	0.459
H11	2.147	-2.021
H12	-2.147	-2.021
H13	0.000	-3.258

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1607	2.5924	3.5063	3.5063	4.8312	4.8312	5.3720	3.4808	3.4808	5.6436	5.6436	6.4566
C2	1.1607		1.4317	2.4506	2.4506	3.7186	3.7186	4.2113	2.6653	2.6653	4.5914	4.5914	5.2959
C3	2.5924	1.4317		1.4000	1.4000	2.4098	2.4098	2.7796	2.1526	2.1526	3.3925	3.3925	3.8642
C4	3.5063	2.4506	1.4000		2.4282	1.3885	2.7913	2.4107	1.0835	3.4064	2.1435	3.8755	3.3919
C5	3.5063	2.4506	1.4000	2.4282		2.7913	1.3885	2.4107	3.4064	1.0835	3.8755	2.1435	3.3919
C6	4.8312	3.7186	2.4098	1.3885	2.7913		2.4146	1.3926	2.1547	3.8748	1.0842	3.3974	2.1497
C7	4.8312	3.7186	2.4098	2.7913	1.3885	2.4146		1.3926	3.8748	2.1547	3.3974	1.0842	2.1497
C8	5.3720	4.2113	2.7796	2.4107	2.4107	1.3926	1.3926		3.3976	3.3976	2.1520	2.1520	1.0846
H9	3.4808	2.6653	2.1526	1.0835	3.4064	2.1547	3.8748	3.3976		4.2952	2.4802	4.9590	4.2931
H10	3.4808	2.6653	2.1526	3.4064	1.0835	3.8748	2.1547	3.3976	4.2952		4.9590	2.4802	4.2931
H11	5.6436	4.5914	3.3925	2.1435	3.8755	1.0842	3.3974	2.1520	2.4802	4.9590		4.2932	2.4776
H12	5.6436	4.5914	3.3925	3.8755	2.1435	3.3974	1.0842	2.1520	4.9590	2.4802	4.2932		2.4776
H13	6.4566	5.2959	3.8642	3.3919	3.3919	2.1497	2.1497	1.0846	4.2931	4.2931	2.4776	2.4776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.860
C2	C3	C5	119.860	C3	C4	C6	119.579
C3	C4	H9	119.628	C3	C5	C7	119.579
C3	C5	H10	119.628	C4	C3	C5	120.280
C4	C6	C8	120.176	C4	C6	H11	119.684
C5	C7	C8	120.176	C5	C7	H12	119.684
C6	C4	H9	120.793	C6	C8	C7	120.210
C6	C8	H13	119.895	C7	C5	H10	120.793
C7	C8	H13	119.895	C8	C6	H11	120.141
C8	C7	H12	120.141

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

using model chemistry: mPW1PW91/6-31G**

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	-0.491
2	C	0.272
3	C	0.046
4	C	-0.099
5	C	-0.099
6	C	-0.133
7	C	-0.133
8	C	-0.112
9	H	0.158
10	H	0.158
11	H	0.145
12	H	0.145
13	H	0.143

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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