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	hartrees
Energy at 0K	-323.727547
Energy at 298.15K	-323.732175
Nuclear repulsion energy	298.768737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3068	5.57
2	A₁	3227	3057	6.44
3	A₁	3212	3042	0.00
4	A₁	2192	2077	0.00
5	A₁	1658	1570	0.26
6	A₁	1531	1450	12.80
7	A₁	1228	1163	0.93
8	A₁	1217	1152	0.23
9	A₁	1055	999	3.96
10	A₁	1015	961	0.56
11	A₁	771	730	1.14
12	A₁	462	437	0.00
13	A₂	883	836	0.00
14	A₂	822	779	0.00
15	A₂	388	367	0.00
16	B₁	879	832	0.33
17	B₁	866	820	1.65
18	B₁	730	691	93.09
19	B₁	561	532	17.99
20	B₁	475	450	2.53
21	B₁	368	348	0.39
22	B₁	141	133	1.18
23	B₂	3235	3064	10.00
24	B₂	3221	3051	1.72
25	B₂	1632	1546	3.40
26	B₂	1489	1410	8.69
27	B₂	1449	1373	0.05
28	B₂	1351	1279	0.01
29	B₂	1200	1137	0.00
30	B₂	1111	1052	4.26
31	B₂	634	600	0.16
32	B₂	554	524	0.08
33	B₂	162	153	3.82

Atom	y (Å)	z (Å)
N1	0.000	3.217
C2	0.000	2.041
C3	0.000	0.607
C4	1.219	-0.090
C5	-1.219	-0.090
C6	1.211	-1.485
C7	-1.211	-1.485
C8	0.000	-2.184
H9	2.154	0.462
H10	-2.154	0.462
H11	2.152	-2.027
H12	-2.152	-2.027
H13	0.000	-3.270

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1761	2.6105	3.5246	3.5246	4.8554	4.8554	5.4009	3.4976	3.4976	5.6683	5.6683	6.4872
C2	1.1761		1.4344	2.4550	2.4550	3.7281	3.7281	4.2248	2.6711	2.6711	4.6020	4.6020	5.3111
C3	2.6105	1.4344		1.4039	1.4039	2.4168	2.4168	2.7904	2.1591	2.1591	3.4010	3.4010	3.8767
C4	3.5246	2.4550	1.4039		2.4377	1.3949	2.8017	2.4227	1.0860	3.4179	2.1499	3.8878	3.4056
C5	3.5246	2.4550	1.4039	2.4377		2.8017	1.3949	2.4227	3.4179	1.0860	3.8878	2.1499	3.4056
C6	4.8554	3.7281	2.4168	1.3949	2.8017		2.4218	1.3981	2.1631	3.8876	1.0862	3.4066	2.1571
C7	4.8554	3.7281	2.4168	2.8017	1.3949	2.4218		1.3981	3.8876	2.1631	3.4066	1.0862	2.1571
C8	5.4009	4.2248	2.7904	2.4227	2.4227	1.3981	1.3981		3.4116	3.4116	2.1580	2.1580	1.0863
H9	3.4976	2.6711	2.1591	1.0860	3.4179	2.1631	3.8876	3.4116		4.3085	2.4884	4.9738	4.3089
H10	3.4976	2.6711	2.1591	3.4179	1.0860	3.8876	2.1631	3.4116	4.3085		4.9738	2.4884	4.3089
H11	5.6683	4.6020	3.4010	2.1499	3.8878	1.0862	3.4066	2.1580	2.4884	4.9738		4.3046	2.4857
H12	5.6683	4.6020	3.4010	3.8878	2.1499	3.4066	1.0862	2.1580	4.9738	2.4884	4.3046		2.4857
H13	6.4872	5.3111	3.8767	3.4056	3.4056	2.1571	2.1571	1.0863	4.3089	4.3089	2.4857	2.4857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.751
C2	C3	C5	119.751	C3	C4	C6	119.425
C3	C4	H9	119.715	C3	C5	C7	119.425
C3	C5	H10	119.715	C4	C3	C5	120.497
C4	C6	C8	120.317	C4	C6	H11	119.592
C5	C7	C8	120.317	C5	C7	H12	119.592
C6	C4	H9	120.860	C6	C8	C7	120.018
C6	C8	H13	119.991	C7	C5	H10	120.860
C7	C8	H13	119.991	C8	C6	H11	120.090
C8	C7	H12	120.090

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H5CN (phenyl cyanide)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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