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	hartrees
Energy at 0K	-321.394275
Energy at 298.15K	-321.399244
Nuclear repulsion energy	296.957922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3083	6.96
2	A₁	3161	3064	7.07
3	A₁	3148	3051	0.17
4	A₁	2286	2216	0.96
5	A₁	1618	1568	0.00
6	A₁	1537	1490	13.16
7	A₁	1240	1202	0.42
8	A₁	1209	1172	0.05
9	A₁	1054	1022	2.14
10	A₁	1017	986	0.24
11	A₁	772	748	1.47
12	A₁	472	458	0.05
13	A₂	945	916	0.00
14	A₂	844	818	0.00
15	A₂	406	393	0.00
16	B₁	951	922	0.18
17	B₁	902	874	1.82
18	B₁	762	738	53.57
19	B₁	685	664	33.48
20	B₁	593	575	17.60
21	B₁	394	382	0.03
22	B₁	149	145	0.91
23	B₂	3171	3073	14.10
24	B₂	3154	3057	0.22
25	B₂	1588	1539	2.82
26	B₂	1491	1445	6.39
27	B₂	1388	1345	0.23
28	B₂	1257	1219	0.73
29	B₂	1171	1135	3.11
30	B₂	1102	1068	2.20
31	B₂	657	637	0.09
32	B₂	589	571	0.00
33	B₂	182	177	3.30

Atom	y (Å)	z (Å)
N1	0.000	3.236
C2	0.000	2.061
C3	0.000	0.613
C4	1.224	-0.091
C5	-1.224	-0.091
C6	1.219	-1.496
C7	-1.219	-1.496
C8	0.000	-2.200
H9	2.164	0.460
H10	-2.164	0.460
H11	2.164	-2.039
H12	-2.164	-2.039
H13	0.000	-3.290

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1748	2.6229	3.5453	3.5453	4.8868	4.8868	5.4363	3.5201	3.5201	5.7014	5.7014	6.5258
C2	1.1748		1.4480	2.4761	2.4761	3.7606	3.7606	4.2615	2.6922	2.6922	4.6360	4.6360	5.3510
C3	2.6229	1.4480		1.4121	1.4121	2.4364	2.4364	2.8134	2.1695	2.1695	3.4227	3.4227	3.9030
C4	3.5453	2.4761	1.4121		2.4477	1.4050	2.8181	2.4383	1.0898	3.4324	2.1625	3.9074	3.4246
C5	3.5453	2.4761	1.4121	2.4477		2.8181	1.4050	2.4383	3.4324	1.0898	3.9074	2.1625	3.4246
C6	4.8868	3.7606	2.4364	1.4050	2.8181		2.4381	1.4077	2.1724	3.9079	1.0893	3.4259	2.1686
C7	4.8868	3.7606	2.4364	2.8181	1.4050	2.4381		1.4077	3.9079	2.1724	3.4259	1.0893	2.1686
C8	5.4363	4.2615	2.8134	2.4383	2.4383	1.4077	1.4077		3.4291	3.4291	2.1696	2.1696	1.0895
H9	3.5201	2.6922	2.1695	1.0898	3.4324	2.1724	3.9079	3.4291		4.3281	2.4987	4.9972	4.3293
H10	3.5201	2.6922	2.1695	3.4324	1.0898	3.9079	2.1724	3.4291	4.3281		4.9972	2.4987	4.3293
H11	5.7014	4.6360	3.4227	2.1625	3.9074	1.0893	3.4259	2.1696	2.4987	4.9972		4.3272	2.4992
H12	5.7014	4.6360	3.4227	3.9074	2.1625	3.4259	1.0893	2.1696	4.9972	2.4987	4.3272		2.4992
H13	6.5258	5.3510	3.9030	3.4246	3.4246	2.1686	2.1686	1.0895	4.3293	4.3293	2.4992	2.4992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.927
C2	C3	C5	119.927	C3	C4	C6	119.732
C3	C4	H9	119.698	C3	C5	C7	119.732
C3	C5	H10	119.698	C4	C3	C5	120.147
C4	C6	C8	120.199	C4	C6	H11	119.683
C5	C7	C8	120.199	C5	C7	H12	119.683
C6	C4	H9	120.570	C6	C8	C7	119.990
C6	C8	H13	120.005	C7	C5	H10	120.570
C7	C8	H13	120.005	C8	C6	H11	120.118
C8	C7	H12	120.118

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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