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	hartrees
Energy at 0K	-321.383904
Energy at 298.15K	-321.388870
Nuclear repulsion energy	297.315823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3051	6.77
2	A₁	3171	3033	6.97
3	A₁	3158	3020	0.17
4	A₁	2320	2219	0.02
5	A₁	1629	1558	0.47
6	A₁	1544	1477	13.57
7	A₁	1245	1191	0.09
8	A₁	1220	1167	0.00
9	A₁	1060	1014	2.56
10	A₁	1023	979	0.25
11	A₁	777	743	1.31
12	A₁	475	454	0.06
13	A₂	943	902	0.00
14	A₂	842	806	0.00
15	A₂	407	389	0.00
16	B₁	949	908	0.12
17	B₁	896	857	1.93
18	B₁	759	726	57.66
19	B₁	686	656	29.49
20	B₁	593	567	19.05
21	B₁	395	378	0.03
22	B₁	150	143	0.89
23	B₂	3180	3042	14.01
24	B₂	3164	3026	0.33
25	B₂	1598	1529	4.18
26	B₂	1498	1433	5.94
27	B₂	1394	1333	0.10
28	B₂	1262	1207	0.86
29	B₂	1177	1126	2.24
30	B₂	1108	1060	2.25
31	B₂	660	631	0.13
32	B₂	594	568	0.00
33	B₂	183	175	3.29

Atom	y (Å)	z (Å)
N1	0.000	3.231
C2	0.000	2.060
C3	0.000	0.613
C4	1.223	-0.091
C5	-1.223	-0.091
C6	1.217	-1.494
C7	-1.217	-1.494
C8	0.000	-2.198
H9	2.163	0.460
H10	-2.163	0.460
H11	2.161	-2.037
H12	-2.161	-2.037
H13	0.000	-3.287

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1714	2.6183	3.5396	3.5396	4.8795	4.8795	5.4292	3.5152	3.5152	5.6938	5.6938	6.5182
C2	1.1714		1.4469	2.4736	2.4736	3.7566	3.7566	4.2578	2.6900	2.6900	4.6315	4.6315	5.3468
C3	2.6183	1.4469		1.4105	1.4105	2.4333	2.4333	2.8109	2.1680	2.1680	3.4191	3.4191	3.8999
C4	3.5396	2.4736	1.4105		2.4451	1.4036	2.8146	2.4364	1.0893	3.4296	2.1605	3.9036	3.4223
C5	3.5396	2.4736	1.4105	2.4451		2.8146	1.4036	2.4364	3.4296	1.0893	3.9036	2.1605	3.4223
C6	4.8795	3.7566	2.4333	1.4036	2.8146		2.4343	1.4060	2.1707	3.9039	1.0889	3.4218	2.1670
C7	4.8795	3.7566	2.4333	2.8146	1.4036	2.4343		1.4060	3.9039	2.1707	3.4218	1.0889	2.1670
C8	5.4292	4.2578	2.8109	2.4364	2.4364	1.4060	1.4060		3.4266	3.4266	2.1675	2.1675	1.0890
H9	3.5152	2.6900	2.1680	1.0893	3.4296	2.1707	3.9039	3.4266		4.3251	2.4964	4.9929	4.3263
H10	3.5152	2.6900	2.1680	3.4296	1.0893	3.9039	2.1707	3.4266	4.3251		4.9929	2.4964	4.3263
H11	5.6938	4.6315	3.4191	2.1605	3.9036	1.0889	3.4218	2.1675	2.4964	4.9929		4.3229	2.4972
H12	5.6938	4.6315	3.4191	3.9036	2.1605	3.4218	1.0889	2.1675	4.9929	2.4964	4.3229		2.4972
H13	6.5182	5.3468	3.8999	3.4223	3.4223	2.1670	2.1670	1.0890	4.3263	4.3263	2.4972	2.4972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.916
C2	C3	C5	119.916	C3	C4	C6	119.696
C3	C4	H9	119.729	C3	C5	C7	119.696
C3	C5	H10	119.729	C4	C3	C5	120.169
C4	C6	C8	120.261	C4	C6	H11	119.650
C5	C7	C8	120.261	C5	C7	H12	119.650
C6	C4	H9	120.575	C6	C8	C7	119.918
C6	C8	H13	120.041	C7	C5	H10	120.575
C7	C8	H13	120.041	C8	C6	H11	120.089
C8	C7	H12	120.089

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

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

using model chemistry: CCD/3-21G*

States and conformations

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