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	hartrees
Energy at 0K	-51.960126
Energy at 298.15K	-51.964874
Nuclear repulsion energy	144.587207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3073	4.99
2	A₁	3224	3061	10.64
3	A₁	3196	3035	0.02
4	A₁	2165	2055	0.38
5	A₁	1661	1577	0.48
6	A₁	1517	1440	10.48
7	A₁	1219	1158	0.67
8	A₁	1201	1140	0.15
9	A₁	1047	994	5.14
10	A₁	1007	956	0.62
11	A₁	761	723	1.47
12	A₁	451	428	0.00
13	A₂	970	921	0.00
14	A₂	876	832	0.00
15	A₂	404	383	0.00
16	B₁	954	906	0.97
17	B₁	937	889	7.71
18	B₁	777	737	117.35
19	B₁	667	633	9.57
20	B₁	544	516	13.70
21	B₁	369	351	0.15
22	B₁	145	138	1.03
23	B₂	3232	3069	10.13
24	B₂	3211	3048	4.10
25	B₂	1639	1556	2.85
26	B₂	1492	1416	4.19
27	B₂	1465	1390	2.60
28	B₂	1335	1268	0.01
29	B₂	1182	1123	0.00
30	B₂	1103	1047	5.81
31	B₂	617	586	0.11
32	B₂	527	500	0.02
33	B₂	151	143	3.35

Atom	y (Å)	z (Å)
N1	0.000	3.272
C2	0.000	2.069
C3	0.000	0.610
C4	1.242	-0.090
C5	-1.242	-0.090
C6	1.232	-1.509
C7	-1.232	-1.509
C8	0.000	-2.218
H9	2.183	0.469
H10	-2.183	0.469
H11	2.181	-2.056
H12	-2.181	-2.056
H13	0.000	-3.313

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.2032	2.6618	3.5846	3.5846	4.9369	4.9369	5.4897	3.5523	3.5523	5.7575	5.7575	6.5854
C2	1.2032		1.4586	2.4911	2.4911	3.7837	3.7837	4.2865	2.7059	2.7059	4.6663	4.6663	5.3822
C3	2.6618	1.4586		1.4263	1.4263	2.4511	2.4511	2.8279	2.1871	2.1871	3.4449	3.4449	3.9236
C4	3.5846	2.4911	1.4263		2.4847	1.4182	2.8523	2.4635	1.0942	3.4703	2.1786	3.9477	3.4541
C5	3.5846	2.4911	1.4263	2.4847		2.8523	1.4182	2.4635	3.4703	1.0942	3.9477	2.1786	3.4541
C6	4.9369	3.7837	2.4511	1.4182	2.8523		2.4648	1.4219	2.1942	3.9463	1.0954	3.4570	2.1854
C7	4.9369	3.7837	2.4511	2.8523	1.4182	2.4648		1.4219	3.9463	2.1942	3.4570	1.0954	2.1854
C8	5.4897	4.2865	2.8279	2.4635	2.4635	1.4219	1.4219		3.4617	3.4617	2.1868	2.1868	1.0956
H9	3.5523	2.7059	2.1871	1.0942	3.4703	2.1942	3.9463	3.4617		4.3650	2.5258	5.0417	4.3671
H10	3.5523	2.7059	2.1871	3.4703	1.0942	3.9463	2.1942	3.4617	4.3650		5.0417	2.5258	4.3671
H11	5.7575	4.6663	3.4449	2.1786	3.9477	1.0954	3.4570	2.1868	2.5258	5.0417		4.3617	2.5171
H12	5.7575	4.6663	3.4449	3.9477	2.1786	3.4570	1.0954	2.1868	5.0417	2.5258	4.3617		2.5171
H13	6.5854	5.3822	3.9236	3.4541	3.4541	2.1854	2.1854	1.0956	4.3671	4.3671	2.5171	2.5171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.420
C2	C3	C5	119.420	C3	C4	C6	119.018
C3	C4	H9	119.814	C3	C5	C7	119.018
C3	C5	H10	119.814	C4	C3	C5	121.160
C4	C6	C8	120.319	C4	C6	H11	119.613
C5	C7	C8	120.319	C5	C7	H12	119.613
C6	C4	H9	121.168	C6	C8	C7	120.166
C6	C8	H13	119.917	C7	C5	H10	121.168
C7	C8	H13	119.917	C8	C6	H11	120.068
C8	C7	H12	120.068

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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

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