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	hartrees
Energy at 0K	-324.369446
Energy at 298.15K	-324.374367
Nuclear repulsion energy	299.565615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3097	2.62
2	A₁	3219	3085	10.60
3	A₁	3201	3067	0.06
4	A₁	2358	2260	27.61
5	A₁	1668	1599	1.00
6	A₁	1534	1471	9.22
7	A₁	1231	1180	0.65
8	A₁	1205	1155	1.14
9	A₁	1058	1014	3.01
10	A₁	1016	974	0.56
11	A₁	775	743	2.07
12	A₁	464	445	0.00
13	A₂	983	942	0.00
14	A₂	860	824	0.00
15	A₂	407	390	0.00
16	B₁	1011	969	0.03
17	B₁	941	902	2.65
18	B₁	775	743	37.21
19	B₁	703	674	27.47
20	B₁	571	547	15.87
21	B₁	390	374	0.93
22	B₁	146	140	2.05
23	B₂	3229	3094	8.07
24	B₂	3211	3078	4.43
25	B₂	1642	1574	0.91
26	B₂	1486	1425	7.68
27	B₂	1376	1319	1.86
28	B₂	1340	1284	0.08
29	B₂	1191	1141	0.09
30	B₂	1112	1066	3.69
31	B₂	635	608	0.14
32	B₂	561	537	0.14
33	B₂	164	157	4.37

Atom	y (Å)	z (Å)
N1	0.000	3.204
C2	0.000	2.041
C3	0.000	0.608
C4	1.216	-0.091
C5	-1.216	-0.091
C6	1.209	-1.481
C7	-1.209	-1.481
C8	0.000	-2.177
H9	2.151	0.460
H10	-2.151	0.460
H11	2.150	-2.024
H12	-2.150	-2.024
H13	0.000	-3.263

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1633	2.5959	3.5120	3.5120	4.8387	4.8387	5.3805	3.4867	3.4867	5.6523	5.6523	6.4668
C2	1.1633		1.4326	2.4538	2.4538	3.7236	3.7236	4.2172	2.6694	2.6694	4.5977	4.5977	5.3034
C3	2.5959	1.4326		1.4024	1.4024	2.4139	2.4139	2.7846	2.1561	2.1561	3.3980	3.3980	3.8708
C4	3.5120	2.4538	1.4024		2.4319	1.3905	2.7953	2.4143	1.0851	3.4117	2.1465	3.8812	3.3971
C5	3.5120	2.4538	1.4024	2.4319		2.7953	1.3905	2.4143	3.4117	1.0851	3.8812	2.1465	3.3971
C6	4.8387	3.7236	2.4139	1.3905	2.7953		2.4180	1.3947	2.1576	3.8804	1.0859	3.4023	2.1530
C7	4.8387	3.7236	2.4139	2.7953	1.3905	2.4180		1.3947	3.8804	2.1576	3.4023	1.0859	2.1530
C8	5.3805	4.2172	2.7846	2.4143	2.4143	1.3947	1.3947		3.4025	3.4025	2.1552	2.1552	1.0862
H9	3.4867	2.6694	2.1561	1.0851	3.4117	2.1576	3.8804	3.4025		4.3020	2.4833	4.9663	4.2994
H10	3.4867	2.6694	2.1561	3.4117	1.0851	3.8804	2.1576	3.4025	4.3020		4.9663	2.4833	4.2994
H11	5.6523	4.5977	3.3980	2.1465	3.8812	1.0859	3.4023	2.1552	2.4833	4.9663		4.2996	2.4814
H12	5.6523	4.5977	3.3980	3.8812	2.1465	3.4023	1.0859	2.1552	4.9663	2.4833	4.2996		2.4814
H13	6.4668	5.3034	3.8708	3.3971	3.3971	2.1530	2.1530	1.0862	4.2994	4.2994	2.4814	2.4814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.886
C2	C3	C5	119.886	C3	C4	C6	119.600
C3	C4	H9	119.625	C3	C5	C7	119.600
C3	C5	H10	119.625	C4	C3	C5	120.229
C4	C6	C8	120.189	C4	C6	H11	119.672
C5	C7	C8	120.189	C5	C7	H12	119.672
C6	C4	H9	120.775	C6	C8	C7	120.193
C6	C8	H13	119.903	C7	C5	H10	120.775
C7	C8	H13	119.903	C8	C6	H11	120.139
C8	C7	H12	120.139

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

using model chemistry: B3PW91/6-31G**

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	0.269
3	C	0.058
4	C	-0.098
5	C	-0.098
6	C	-0.127
7	C	-0.127
8	C	-0.106
9	H	0.152
10	H	0.152
11	H	0.139
12	H	0.139
13	H	0.137

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G**

States and conformations

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