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	hartrees
Energy at 0K	-322.703072
Energy at 298.15K	-322.707902
Nuclear repulsion energy	301.140094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3102	1.35
2	A₁	3123	3091	2.06
3	A₁	3107	3075	0.01
4	A₁	2305	2281	23.24
5	A₁	1634	1617	0.96
6	A₁	1485	1470	10.30
7	A₁	1220	1207	2.34
8	A₁	1156	1144	0.68
9	A₁	1036	1026	4.88
10	A₁	998	988	0.89
11	A₁	768	760	1.84
12	A₁	458	453	0.00
13	A₂	952	942	0.00
14	A₂	826	818	0.00
15	A₂	393	389	0.00
16	B₁	980	969	0.06
17	B₁	910	901	3.31
18	B₁	760	752	30.22
19	B₁	689	682	49.60
20	B₁	567	561	23.88
21	B₁	380	376	0.27
22	B₁	141	140	1.40
23	B₂	3131	3099	0.87
24	B₂	3116	3084	1.85
25	B₂	1607	1590	1.00
26	B₂	1442	1427	10.73
27	B₂	1392	1378	0.32
28	B₂	1287	1273	0.00
29	B₂	1144	1132	0.06
30	B₂	1079	1068	6.93
31	B₂	623	617	0.25
32	B₂	559	554	0.14
33	B₂	159	158	3.96

Atom	y (Å)	z (Å)
N1	0.000	3.181
C2	0.000	2.021
C3	0.000	0.607
C4	1.209	-0.088
C5	-1.209	-0.088
C6	1.202	-1.471
C7	-1.202	-1.471
C8	0.000	-2.162
H9	2.149	0.469
H10	-2.149	0.469
H11	2.149	-2.017
H12	-2.149	-2.017
H13	0.000	-3.256

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1598	2.5736	3.4859	3.4859	4.8047	4.8047	5.3434	3.4605	3.4605	5.6248	5.6248	6.4368
C2	1.1598		1.4138	2.4317	2.4317	3.6932	3.6932	4.1836	2.6513	2.6513	4.5745	4.5745	5.2770
C3	2.5736	1.4138		1.3952	1.3952	2.4009	2.4009	2.7698	2.1537	2.1537	3.3921	3.3921	3.8632
C4	3.4859	2.4317	1.3952		2.4187	1.3824	2.7796	2.4008	1.0927	3.4045	2.1454	3.8728	3.3904
C5	3.4859	2.4317	1.3952	2.4187		2.7796	1.3824	2.4008	3.4045	1.0927	3.8728	2.1454	3.3904
C6	4.8047	3.6932	2.4009	1.3824	2.7796		2.4043	1.3869	2.1585	3.8722	1.0932	3.3955	2.1520
C7	4.8047	3.6932	2.4009	2.7796	1.3824	2.4043		1.3869	3.8722	2.1585	3.3955	1.0932	2.1520
C8	5.3434	4.1836	2.7698	2.4008	2.4008	1.3869	1.3869		3.3974	3.3974	2.1540	2.1540	1.0934
H9	3.4605	2.6513	2.1537	1.0927	3.4045	2.1585	3.8722	3.3974		4.2985	2.4859	4.9654	4.3002
H10	3.4605	2.6513	2.1537	3.4045	1.0927	3.8722	2.1585	3.3974	4.2985		4.9654	2.4859	4.3002
H11	5.6248	4.5745	3.3921	2.1454	3.8728	1.0932	3.3955	2.1540	2.4859	4.9654		4.2982	2.4805
H12	5.6248	4.5745	3.3921	3.8728	2.1454	3.3955	1.0932	2.1540	4.9654	2.4859	4.2982		2.4805
H13	6.4368	5.2770	3.8632	3.3904	3.3904	2.1520	2.1520	1.0934	4.3002	4.3002	2.4805	2.4805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.915
C2	C3	C5	119.915	C3	C4	C6	119.618
C3	C4	H9	119.423	C3	C5	C7	119.618
C3	C5	H10	119.423	C4	C3	C5	120.170
C4	C6	C8	120.205	C4	C6	H11	119.681
C5	C7	C8	120.205	C5	C7	H12	119.681
C6	C4	H9	120.958	C6	C8	C7	120.182
C6	C8	H13	119.909	C7	C5	H10	120.958
C7	C8	H13	119.909	C8	C6	H11	120.113
C8	C7	H12	120.113

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

using model chemistry: SVWN/6-311G**

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	-0.203
2	C	0.026
3	C	-0.115
4	C	-0.021
5	C	-0.021
6	C	-0.141
7	C	-0.141
8	C	-0.096
9	H	0.147
10	H	0.147
11	H	0.139
12	H	0.139
13	H	0.139

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/6-311G**

States and conformations

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