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	hartrees
Energy at 0K	-323.686667
Energy at 298.15K	-323.691525
Nuclear repulsion energy	299.441301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3081	2.77
2	A₁	3250	3069	2.18
3	A₁	3234	3055	0.00
4	A₁	2202	2080	0.16
5	A₁	1645	1554	0.12
6	A₁	1521	1436	10.67
7	A₁	1226	1158	0.56
8	A₁	1207	1140	0.32
9	A₁	1052	994	2.47
10	A₁	1008	952	0.83
11	A₁	767	724	0.93
12	A₁	456	431	0.03
13	A₂	957	904	0.00
14	A₂	865	817	0.00
15	A₂	402	380	0.00
16	B₁	982	928	0.08
17	B₁	929	877	2.47
18	B₁	773	730	48.69
19	B₁	687	649	12.16
20	B₁	557	526	12.66
21	B₁	381	359	1.05
22	B₁	145	137	1.99
23	B₂	3257	3076	2.92
24	B₂	3243	3063	1.33
25	B₂	1621	1531	2.57
26	B₂	1480	1398	7.53
27	B₂	1453	1372	0.55
28	B₂	1338	1264	0.09
29	B₂	1192	1126	0.00
30	B₂	1106	1044	2.93
31	B₂	625	590	0.18
32	B₂	546	516	0.21
33	B₂	159	150	4.52

Atom	y (Å)	z (Å)
N1	0.000	3.211
C2	0.000	2.035
C3	0.000	0.605
C4	1.216	-0.090
C5	-1.216	-0.090
C6	1.208	-1.482
C7	-1.208	-1.482
C8	0.000	-2.178
H9	2.148	0.462
H10	-2.148	0.462
H11	2.148	-2.022
H12	-2.148	-2.022
H13	0.000	-3.262

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1760	2.6065	3.5183	3.5183	4.8460	4.8460	5.3896	3.4883	3.4883	5.6569	5.6569	6.4732
C2	1.1760		1.4305	2.4487	2.4487	3.7188	3.7188	4.2136	2.6619	2.6619	4.5907	4.5907	5.2972
C3	2.6065	1.4305		1.4004	1.4004	2.4111	2.4111	2.7830	2.1522	2.1522	3.3930	3.3930	3.8667
C4	3.5183	2.4487	1.4004		2.4315	1.3914	2.7951	2.4161	1.0833	3.4084	2.1448	3.8786	3.3967
C5	3.5183	2.4487	1.4004	2.4315		2.7951	1.3914	2.4161	3.4084	1.0833	3.8786	2.1448	3.3967
C6	4.8460	3.7188	2.4111	1.3914	2.7951		2.4168	1.3948	2.1590	3.8784	1.0835	3.3992	2.1517
C7	4.8460	3.7188	2.4111	2.7951	1.3914	2.4168		1.3948	3.8784	2.1590	3.3992	1.0835	2.1517
C8	5.3896	4.2136	2.7830	2.4161	2.4161	1.3948	1.3948		3.4037	3.4037	2.1532	2.1532	1.0837
H9	3.4883	2.6619	2.1522	1.0833	3.4084	2.1590	3.8784	3.4037		4.2950	2.4845	4.9619	4.2991
H10	3.4883	2.6619	2.1522	3.4084	1.0833	3.8784	2.1590	3.4037	4.2950		4.9619	2.4845	4.2991
H11	5.6569	4.5907	3.3930	2.1448	3.8786	1.0835	3.3992	2.1532	2.4845	4.9619		4.2951	2.4798
H12	5.6569	4.5907	3.3930	3.8786	2.1448	3.3992	1.0835	2.1532	4.9619	2.4845	4.2951		2.4798
H13	6.4732	5.2972	3.8667	3.3967	3.3967	2.1517	2.1517	1.0837	4.2991	4.2991	2.4798	2.4798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.757
C2	C3	C5	119.757	C3	C4	C6	119.455
C3	C4	H9	119.567	C3	C5	C7	119.455
C3	C5	H10	119.567	C4	C3	C5	120.486
C4	C6	C8	120.264	C4	C6	H11	119.616
C5	C7	C8	120.264	C5	C7	H12	119.616
C6	C4	H9	120.978	C6	C8	C7	120.077
C6	C8	H13	119.962	C7	C5	H10	120.978
C7	C8	H13	119.962	C8	C6	H11	120.120
C8	C7	H12	120.120

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

using model chemistry: MP2/6-31G(2df,p)

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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