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	hartrees
Energy at 0K	-321.236457
Energy at 298.15K	-321.241737
Nuclear repulsion energy	299.991712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3306	3076	5.32
2	A₁	3287	3058	6.28
3	A₁	3272	3045	0.09
4	A₁	2456	2285	8.33
5	A₁	1706	1588	0.03
6	A₁	1605	1494	17.40
7	A₁	1290	1200	0.55
8	A₁	1268	1180	0.15
9	A₁	1100	1024	2.77
10	A₁	1068	994	0.11
11	A₁	809	752	2.44
12	A₁	494	460	0.12
13	A₂	1029	957	0.00
14	A₂	906	843	0.00
15	A₂	432	402	0.00
16	B₁	1038	966	0.08
17	B₁	980	912	3.03
18	B₁	823	765	49.41
19	B₁	736	685	46.64
20	B₁	636	592	22.16
21	B₁	422	393	0.02
22	B₁	159	148	1.00
23	B₂	3296	3067	10.47
24	B₂	3279	3051	0.58
25	B₂	1674	1558	2.48
26	B₂	1557	1449	9.49
27	B₂	1446	1346	0.32
28	B₂	1310	1219	1.05
29	B₂	1224	1139	3.70
30	B₂	1154	1074	2.35
31	B₂	687	640	0.13
32	B₂	627	584	0.02
33	B₂	192	179	3.72

Atom	y (Å)	z (Å)
N1	0.000	3.200
C2	0.000	2.044
C3	0.000	0.607
C4	1.212	-0.090
C5	-1.212	-0.090
C6	1.208	-1.481
C7	-1.208	-1.481
C8	0.000	-2.178
H9	2.144	0.456
H10	-2.144	0.456
H11	2.143	-2.019
H12	-2.143	-2.019
H13	0.000	-3.257

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1560	2.5926	3.5061	3.5061	4.8341	4.8341	5.3773	3.4821	3.4821	5.6421	5.6421	6.4571
C2	1.1560		1.4366	2.4541	2.4541	3.7260	3.7260	4.2212	2.6679	2.6679	4.5938	4.5938	5.3011
C3	2.5926	1.4366		1.3985	1.3985	2.4123	2.4123	2.7847	2.1493	2.1493	3.3901	3.3901	3.8646
C4	3.5061	2.4541	1.3985		2.4245	1.3910	2.7911	2.4139	1.0799	3.4003	2.1422	3.8707	3.3913
C5	3.5061	2.4541	1.3985	2.4245		2.7911	1.3910	2.4139	3.4003	1.0799	3.8707	2.1422	3.3913
C6	4.8341	3.7260	2.4123	1.3910	2.7911		2.4152	1.3940	2.1515	3.8710	1.0796	3.3940	2.1479
C7	4.8341	3.7260	2.4123	2.7911	1.3910	2.4152		1.3940	3.8710	2.1515	3.3940	1.0796	2.1479
C8	5.3773	4.2212	2.7847	2.4139	2.4139	1.3940	1.3940		3.3958	3.3958	2.1493	2.1493	1.0799
H9	3.4821	2.6679	2.1493	1.0799	3.4003	2.1515	3.8710	3.3958		4.2879	2.4753	4.9506	4.2878
H10	3.4821	2.6679	2.1493	3.4003	1.0799	3.8710	2.1515	3.3958	4.2879		4.9506	2.4753	4.2878
H11	5.6421	4.5938	3.3901	2.1422	3.8707	1.0796	3.3940	2.1493	2.4753	4.9506		4.2869	2.4753
H12	5.6421	4.5938	3.3901	3.8707	2.1422	3.3940	1.0796	2.1493	4.9506	2.4753	4.2869		2.4753
H13	6.4571	5.3011	3.8646	3.3913	3.3913	2.1479	2.1479	1.0799	4.2878	4.2878	2.4753	2.4753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.908
C2	C3	C5	119.908	C3	C4	C6	119.716
C3	C4	H9	119.721	C3	C5	C7	119.716
C3	C5	H10	119.721	C4	C3	C5	120.184
C4	C6	C8	120.163	C4	C6	H11	119.713
C5	C7	C8	120.163	C5	C7	H12	119.713
C6	C4	H9	120.563	C6	C8	C7	120.057
C6	C8	H13	119.971	C7	C5	H10	120.563
C7	C8	H13	119.971	C8	C6	H11	120.124
C8	C7	H12	120.124

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

using model chemistry: CID/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: CID/3-21G*

States and conformations

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