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	hartrees
Energy at 0K	-324.146535
Energy at 298.15K	-324.151387
HF Energy	-323.798161
Nuclear repulsion energy	299.054259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3084	4.82
2	A₁	3237	3073	11.23
3	A₁	3220	3057	0.03
4	A₁	2286	2170	11.07
5	A₁	1669	1584	0.48
6	A₁	1549	1470	9.61
7	A₁	1233	1170	0.16
8	A₁	1222	1160	1.20
9	A₁	1062	1008	2.47
10	A₁	1023	971	0.42
11	A₁	777	737	1.82
12	A₁	466	442	0.00
13	A₂	956	908	0.00
14	A₂	856	813	0.00
15	A₂	406	386	0.00
16	B₁	972	923	0.00
17	B₁	924	877	2.04
18	B₁	761	723	53.85
19	B₁	675	641	12.22
20	B₁	557	529	12.76
21	B₁	385	366	1.20
22	B₁	145	138	2.08
23	B₂	3245	3080	12.06
24	B₂	3230	3066	3.53
25	B₂	1644	1561	1.28
26	B₂	1500	1424	7.32
27	B₂	1385	1314	1.66
28	B₂	1357	1288	0.27
29	B₂	1209	1147	0.06
30	B₂	1120	1063	2.80
31	B₂	640	607	0.10
32	B₂	554	526	0.11
33	B₂	164	155	4.45

Atom	y (Å)	z (Å)
N1	0.000	3.214
C2	0.000	2.043
C3	0.000	0.607
C4	1.217	-0.092
C5	-1.217	-0.092
C6	1.211	-1.484
C7	-1.211	-1.484
C8	0.000	-2.181
H9	2.152	0.459
H10	-2.152	0.459
H11	2.151	-2.026
H12	-2.151	-2.026
H13	0.000	-3.266

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1705	2.6063	3.5222	3.5222	4.8515	4.8515	5.3945	3.4956	3.4956	5.6637	5.6637	6.4796
C2	1.1705		1.4358	2.4574	2.4574	3.7295	3.7295	4.2241	2.6721	2.6721	4.6024	4.6024	5.3092
C3	2.6063	1.4358		1.4036	1.4036	2.4168	2.4168	2.7882	2.1567	2.1567	3.3998	3.3998	3.8733
C4	3.5222	2.4574	1.4036		2.4345	1.3928	2.7990	2.4181	1.0843	3.4135	2.1477	3.8838	3.3998
C5	3.5222	2.4574	1.4036	2.4345		2.7990	1.3928	2.4181	3.4135	1.0843	3.8838	2.1477	3.3998
C6	4.8515	3.7295	2.4168	1.3928	2.7990		2.4213	1.3967	2.1589	3.8833	1.0847	3.4045	2.1540
C7	4.8515	3.7295	2.4168	2.7990	1.3928	2.4213		1.3967	3.8833	2.1589	3.4045	1.0847	2.1540
C8	5.3945	4.2241	2.7882	2.4181	2.4181	1.3967	1.3967		3.4054	3.4054	2.1561	2.1561	1.0851
H9	3.4956	2.6721	2.1567	1.0843	3.4135	2.1589	3.8833	3.4054		4.3032	2.4845	4.9680	4.3014
H10	3.4956	2.6721	2.1567	3.4135	1.0843	3.8833	2.1589	3.4054	4.3032		4.9680	2.4845	4.3014
H11	5.6637	4.6024	3.3998	2.1477	3.8838	1.0847	3.4045	2.1561	2.4845	4.9680		4.3011	2.4825
H12	5.6637	4.6024	3.3998	3.8838	2.1477	3.4045	1.0847	2.1561	4.9680	2.4845	4.3011		2.4825
H13	6.4796	5.3092	3.8733	3.3998	3.3998	2.1540	2.1540	1.0851	4.3014	4.3014	2.4825	2.4825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.862
C2	C3	C5	119.862	C3	C4	C6	119.590
C3	C4	H9	119.647	C3	C5	C7	119.590
C3	C5	H10	119.647	C4	C3	C5	120.276
C4	C6	C8	120.186	C4	C6	H11	119.674
C5	C7	C8	120.186	C5	C7	H12	119.674
C6	C4	H9	120.763	C6	C8	C7	120.172
C6	C8	H13	119.914	C7	C5	H10	120.763
C7	C8	H13	119.914	C8	C6	H11	120.140
C8	C7	H12	120.140

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

using model chemistry: B2PLYP/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	-0.478
2	C	0.257
3	C	0.071
4	C	-0.149
5	C	-0.149
6	C	-0.165
7	C	-0.165
8	C	-0.145
9	H	0.195
10	H	0.195
11	H	0.178
12	H	0.178
13	H	0.177

<r²>	257.591
(<r²>)^1/2	16.050

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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