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	hartrees
Energy at 0K	-324.281608
Energy at 298.15K	-324.286631
Nuclear repulsion energy	298.766142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3111	5.77
2	A₁	3233	3096	13.29
3	A₁	3213	3077	0.01
4	A₁	2311	2213	31.84
5	A₁	1673	1602	1.10
6	A₁	1553	1487	11.92
7	A₁	1247	1195	0.09
8	A₁	1236	1184	1.71
9	A₁	1070	1025	3.80
10	A₁	1037	993	0.18
11	A₁	787	754	2.42
12	A₁	477	457	0.02
13	A₂	1015	972	0.00
14	A₂	883	846	0.00
15	A₂	417	399	0.00
16	B₁	1048	1004	0.11
17	B₁	971	930	4.27
18	B₁	801	767	47.80
19	B₁	723	692	42.31
20	B₁	578	553	15.11
21	B₁	387	371	0.49
22	B₁	146	140	1.68
23	B₂	3242	3105	14.90
24	B₂	3224	3087	3.92
25	B₂	1644	1574	1.41
26	B₂	1505	1441	8.33
27	B₂	1395	1336	1.50
28	B₂	1372	1314	0.90
29	B₂	1227	1175	0.05
30	B₂	1128	1081	4.23
31	B₂	654	626	0.07
32	B₂	562	538	0.03
33	B₂	166	159	3.78

Atom	y (Å)	z (Å)
N1	0.000	3.216
C2	0.000	2.042
C3	0.000	0.612
C4	1.218	-0.092
C5	-1.218	-0.092
C6	1.212	-1.486
C7	-1.212	-1.486
C8	0.000	-2.184
H9	2.154	0.457
H10	-2.154	0.457
H11	2.152	-2.027
H12	-2.152	-2.027
H13	0.000	-3.269

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1742	2.6040	3.5251	3.5251	4.8560	4.8560	5.4005	3.5005	3.5005	5.6682	5.6682	6.4859
C2	1.1742		1.4298	2.4570	2.4570	3.7305	3.7305	4.2263	2.6743	2.6743	4.6036	4.6036	5.3117
C3	2.6040	1.4298		1.4068	1.4068	2.4231	2.4231	2.7965	2.1592	2.1592	3.4059	3.4059	3.8819
C4	3.5251	2.4570	1.4068		2.4359	1.3943	2.8013	2.4211	1.0845	3.4158	2.1493	3.8864	3.4033
C5	3.5251	2.4570	1.4068	2.4359		2.8013	1.3943	2.4211	3.4158	1.0845	3.8864	2.1493	3.4033
C6	4.8560	3.7305	2.4231	1.3943	2.8013		2.4235	1.3985	2.1590	3.8858	1.0851	3.4071	2.1562
C7	4.8560	3.7305	2.4231	2.8013	1.3943	2.4235		1.3985	3.8858	2.1590	3.4071	1.0851	2.1562
C8	5.4005	4.2263	2.7965	2.4211	2.4211	1.3985	1.3985		3.4077	3.4077	2.1578	2.1578	1.0854
H9	3.5005	2.6743	2.1592	1.0845	3.4158	2.1590	3.8858	3.4077		4.3072	2.4841	4.9709	4.3038
H10	3.5005	2.6743	2.1592	3.4158	1.0845	3.8858	2.1590	3.4077	4.3072		4.9709	2.4841	4.3038
H11	5.6682	4.6036	3.4059	2.1493	3.8864	1.0851	3.4071	2.1578	2.4841	4.9709		4.3041	2.4848
H12	5.6682	4.6036	3.4059	3.8864	2.1493	3.4071	1.0851	2.1578	4.9709	2.4841	4.3041		2.4848
H13	6.4859	5.3117	3.8819	3.4033	3.4033	2.1562	2.1562	1.0854	4.3038	4.3038	2.4848	2.4848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.031
C2	C3	C5	120.031	C3	C4	C6	119.777
C3	C4	H9	119.595	C3	C5	C7	119.777
C3	C5	H10	119.595	C4	C3	C5	119.937
C4	C6	C8	120.203	C4	C6	H11	119.678
C5	C7	C8	120.203	C5	C7	H12	119.678
C6	C4	H9	120.629	C6	C8	C7	120.103
C6	C8	H13	119.949	C7	C5	H10	120.629
C7	C8	H13	119.949	C8	C6	H11	120.119
C8	C7	H12	120.119

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	-0.277
2	C	0.004
3	C	0.052
4	C	-0.107
5	C	-0.107
6	C	-0.174
7	C	-0.174
8	C	-0.140
9	H	0.195
10	H	0.195
11	H	0.178
12	H	0.178
13	H	0.177

<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)