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	hartrees
Energy at 0K	-322.707798
Energy at 298.15K	-322.712968
Nuclear repulsion energy	299.241743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3117	3.60
2	A₁	3216	3103	8.02
3	A₁	3198	3086	0.00
4	A₁	2337	2255	13.10
5	A₁	1633	1576	0.74
6	A₁	1547	1492	13.07
7	A₁	1245	1201	0.25
8	A₁	1228	1185	1.11
9	A₁	1062	1025	3.08
10	A₁	1034	997	0.03
11	A₁	786	758	2.15
12	A₁	479	463	0.04
13	A₂	1015	979	0.00
14	A₂	876	845	0.00
15	A₂	420	405	0.00
16	B₁	1046	1009	0.07
17	B₁	969	935	4.02
18	B₁	814	786	24.85
19	B₁	728	702	53.37
20	B₁	635	612	24.46
21	B₁	413	399	0.00
22	B₁	154	148	0.82
23	B₂	3224	3111	8.15
24	B₂	3207	3095	2.84
25	B₂	1606	1549	2.28
26	B₂	1501	1448	8.39
27	B₂	1396	1347	0.63
28	B₂	1308	1262	1.98
29	B₂	1235	1192	0.14
30	B₂	1117	1078	3.43
31	B₂	663	640	0.08
32	B₂	606	585	0.01
33	B₂	185	178	2.96

Atom	y (Å)	z (Å)
N1	0.000	3.207
C2	0.000	2.041
C3	0.000	0.614
C4	1.216	-0.090
C5	-1.216	-0.090
C6	1.211	-1.484
C7	-1.211	-1.484
C8	0.000	-2.182
H9	2.150	0.458
H10	-2.150	0.458
H11	2.149	-2.025
H12	-2.149	-2.025
H13	0.000	-3.265

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1661	2.5930	3.5145	3.5145	4.8445	4.8445	5.3888	3.4901	3.4901	5.6559	5.6559	6.4724
C2	1.1661		1.4269	2.4539	2.4539	3.7268	3.7268	4.2227	2.6700	2.6700	4.5987	4.5987	5.3063
C3	2.5930	1.4269		1.4056	1.4056	2.4220	2.4220	2.7958	2.1558	2.1558	3.4032	3.4032	3.8794
C4	3.5145	2.4539	1.4056		2.4328	1.3935	2.7987	2.4195	1.0828	3.4109	2.1475	3.8821	3.4002
C5	3.5145	2.4539	1.4056	2.4328		2.7987	1.3935	2.4195	3.4109	1.0828	3.8821	2.1475	3.4002
C6	4.8445	3.7268	2.4220	1.3935	2.7987		2.4213	1.3975	2.1570	3.8814	1.0834	3.4034	2.1541
C7	4.8445	3.7268	2.4220	2.7987	1.3935	2.4213		1.3975	3.8814	2.1570	3.4034	1.0834	2.1541
C8	5.3888	4.2227	2.7958	2.4195	2.4195	1.3975	1.3975		3.4046	3.4046	2.1552	2.1552	1.0836
H9	3.4901	2.6700	2.1558	1.0828	3.4109	2.1570	3.8814	3.4046		4.3004	2.4824	4.9648	4.2996
H10	3.4901	2.6700	2.1558	3.4109	1.0828	3.8814	2.1570	3.4046	4.3004		4.9648	2.4824	4.2996
H11	5.6559	4.5987	3.4032	2.1475	3.8821	1.0834	3.4034	2.1552	2.4824	4.9648		4.2989	2.4819
H12	5.6559	4.5987	3.4032	3.8821	2.1475	3.4034	1.0834	2.1552	4.9648	2.4824	4.2989		2.4819
H13	6.4724	5.3063	3.8794	3.4002	3.4002	2.1541	2.1541	1.0836	4.2996	4.2996	2.4819	2.4819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.068
C2	C3	C5	120.068	C3	C4	C6	119.832
C3	C4	H9	119.516	C3	C5	C7	119.832
C3	C5	H10	119.516	C4	C3	C5	119.864
C4	C6	C8	120.202	C4	C6	H11	119.706
C5	C7	C8	120.202	C5	C7	H12	119.706
C6	C4	H9	120.652	C6	C8	C7	120.067
C6	C8	H13	119.966	C7	C5	H10	120.652
C7	C8	H13	119.966	C8	C6	H11	120.091
C8	C7	H12	120.091

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

using model chemistry: B3LYP/3-21G

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	-0.477
2	C	0.294
3	C	0.002
4	C	-0.155
5	C	-0.155
6	C	-0.179
7	C	-0.179
8	C	-0.177
9	H	0.210
10	H	0.210
11	H	0.202
12	H	0.202
13	H	0.201

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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