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	hartrees
Energy at 0K	-324.431146
Energy at 298.15K	-324.436134
Nuclear repulsion energy	300.639491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3094	2.21
2	A₁	3229	3082	8.12
3	A₁	3209	3064	0.03
4	A₁	2373	2266	27.65
5	A₁	1667	1592	0.99
6	A₁	1533	1464	10.33
7	A₁	1234	1178	0.62
8	A₁	1204	1150	1.01
9	A₁	1060	1012	2.56
10	A₁	1019	973	0.55
11	A₁	775	740	1.95
12	A₁	464	443	0.00
13	A₂	983	939	0.00
14	A₂	873	833	0.00
15	A₂	409	390	0.00
16	B₁	1017	971	0.11
17	B₁	956	912	2.66
18	B₁	792	756	30.29
19	B₁	714	681	26.93
20	B₁	583	557	15.16
21	B₁	397	379	0.96
22	B₁	149	142	2.17
23	B₂	3238	3091	5.87
24	B₂	3220	3074	3.68
25	B₂	1642	1568	0.87
26	B₂	1484	1417	8.93
27	B₂	1368	1306	1.94
28	B₂	1338	1277	0.04
29	B₂	1188	1134	0.09
30	B₂	1112	1061	3.47
31	B₂	635	607	0.22
32	B₂	570	545	0.30
33	B₂	166	159	4.73

Atom	y (Å)	z (Å)
N1	0.000	3.190
C2	0.000	2.035
C3	0.000	0.606
C4	1.211	-0.090
C5	-1.211	-0.090
C6	1.205	-1.476
C7	-1.205	-1.476
C8	0.000	-2.169
H9	2.144	0.460
H10	-2.144	0.460
H11	2.144	-2.017
H12	-2.144	-2.017
H13	0.000	-3.253

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1557	2.5846	3.4971	3.4971	4.8197	4.8197	5.3596	3.4713	3.4713	5.6315	5.6315	6.4436
C2	1.1557		1.4289	2.4459	2.4459	3.7119	3.7119	4.2039	2.6599	2.6599	4.5840	4.5840	5.2879
C3	2.5846	1.4289		1.3970	1.3970	2.4056	2.4056	2.7750	2.1487	2.1487	3.3876	3.3876	3.8590
C4	3.4971	2.4459	1.3970		2.4224	1.3860	2.7855	2.4060	1.0829	3.3999	2.1407	3.8692	3.3869
C5	3.4971	2.4459	1.3970	2.4224		2.7855	1.3860	2.4060	3.3999	1.0829	3.8692	2.1407	3.3869
C6	4.8197	3.7119	2.4056	1.3860	2.7855		2.4100	1.3901	2.1520	3.8684	1.0836	3.3925	2.1470
C7	4.8197	3.7119	2.4056	2.7855	1.3860	2.4100		1.3901	3.8684	2.1520	3.3925	1.0836	2.1470
C8	5.3596	4.2039	2.7750	2.4060	2.4060	1.3901	1.3901		3.3926	3.3926	2.1495	2.1495	1.0840
H9	3.4713	2.6599	2.1487	1.0829	3.3999	2.1520	3.8684	3.3926		4.2876	2.4772	4.9520	4.2878
H10	3.4713	2.6599	2.1487	3.3999	1.0829	3.8684	2.1520	3.3926	4.2876		4.9520	2.4772	4.2878
H11	5.6315	4.5840	3.3876	2.1407	3.8692	1.0836	3.3925	2.1495	2.4772	4.9520		4.2882	2.4749
H12	5.6315	4.5840	3.3876	3.8692	2.1407	3.3925	1.0836	2.1495	4.9520	2.4772	4.2882		2.4749
H13	6.4436	5.2879	3.8590	3.3869	3.3869	2.1470	2.1470	1.0840	4.2878	4.2878	2.4749	2.4749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.885
C2	C3	C5	119.885	C3	C4	C6	119.629
C3	C4	H9	119.564	C3	C5	C7	119.629
C3	C5	H10	119.564	C4	C3	C5	120.230
C4	C6	C8	120.158	C4	C6	H11	119.680
C5	C7	C8	120.158	C5	C7	H12	119.680
C6	C4	H9	120.807	C6	C8	C7	120.196
C6	C8	H13	119.902	C7	C5	H10	120.807
C7	C8	H13	119.902	C8	C6	H11	120.162
C8	C7	H12	120.162

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.356
2	C	0.256
3	C	0.140
4	C	-0.205
5	C	-0.205
6	C	-0.125
7	C	-0.125
8	C	-0.136
9	H	0.159
10	H	0.159
11	H	0.146
12	H	0.146
13	H	0.145

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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