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	hartrees
Energy at 0K	-323.550541
Energy at 298.15K	-323.555263
Nuclear repulsion energy	299.151394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3075	5.70
2	A₁	3279	3064	6.22
3	A₁	3263	3049	0.02
4	A₁	2209	2064	0.00
5	A₁	1683	1572	0.17
6	A₁	1555	1453	9.55
7	A₁	1242	1161	0.45
8	A₁	1229	1148	0.28
9	A₁	1068	998	2.49
10	A₁	1026	959	0.66
11	A₁	779	728	0.97
12	A₁	465	435	0.01
13	A₂	929	868	0.00
14	A₂	846	791	0.00
15	A₂	393	367	0.00
16	B₁	931	870	0.09
17	B₁	894	835	0.94
18	B₁	742	693	69.92
19	B₁	562	526	6.89
20	B₁	513	479	5.64
21	B₁	371	347	1.16
22	B₁	143	134	1.91
23	B₂	3286	3070	9.94
24	B₂	3272	3057	1.69
25	B₂	1657	1548	2.69
26	B₂	1510	1411	6.74
27	B₂	1463	1367	0.01
28	B₂	1368	1278	0.02
29	B₂	1215	1135	0.00
30	B₂	1125	1052	2.64
31	B₂	639	597	0.13
32	B₂	549	513	0.13
33	B₂	162	152	4.28

Atom	y (Å)	z (Å)
N1	0.000	3.220
C2	0.000	2.037
C3	0.000	0.603
C4	1.217	-0.092
C5	-1.217	-0.092
C6	1.209	-1.484
C7	-1.209	-1.484
C8	0.000	-2.181
H9	2.148	0.458
H10	-2.148	0.458
H11	2.145	-2.024
H12	-2.145	-2.024
H13	0.000	-3.262

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1822	2.6164	3.5280	3.5280	4.8561	4.8561	5.4002	3.4983	3.4983	5.6652	5.6652	6.4815
C2	1.1822		1.4342	2.4525	2.4525	3.7227	3.7227	4.2180	2.6657	2.6657	4.5929	4.5929	5.2993
C3	2.6164	1.4342		1.4013	1.4013	2.4116	2.4116	2.7838	2.1524	2.1524	3.3916	3.3916	3.8651
C4	3.5280	2.4525	1.4013		2.4336	1.3918	2.7963	2.4172	1.0811	3.4090	2.1433	3.8775	3.3954
C5	3.5280	2.4525	1.4013	2.4336		2.7963	1.3918	2.4172	3.4090	1.0811	3.8775	2.1433	3.3954
C6	4.8561	3.7227	2.4116	1.3918	2.7963		2.4172	1.3951	2.1568	3.8774	1.0812	3.3971	2.1500
C7	4.8561	3.7227	2.4116	2.7963	1.3918	2.4172		1.3951	3.8774	2.1568	3.3971	1.0812	2.1500
C8	5.4002	4.2180	2.7838	2.4172	2.4172	1.3951	1.3951		3.4021	3.4021	2.1510	2.1510	1.0813
H9	3.4983	2.6657	2.1524	1.0811	3.4090	2.1568	3.8774	3.4021		4.2950	2.4817	4.9586	4.2953
H10	3.4983	2.6657	2.1524	3.4090	1.0811	3.8774	2.1568	3.4021	4.2950		4.9586	2.4817	4.2953
H11	5.6652	4.5929	3.3916	2.1433	3.8775	1.0812	3.3971	2.1510	2.4817	4.9586		4.2906	2.4770
H12	5.6652	4.5929	3.3916	3.8775	2.1433	3.3971	1.0812	2.1510	4.9586	2.4817	4.2906		2.4770
H13	6.4815	5.2993	3.8651	3.3954	3.3954	2.1500	2.1500	1.0813	4.2953	4.2953	2.4770	2.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.739
C2	C3	C5	119.739	C3	C4	C6	119.402
C3	C4	H9	119.682	C3	C5	C7	119.402
C3	C5	H10	119.682	C4	C3	C5	120.523
C4	C6	C8	120.304	C4	C6	H11	119.627
C5	C7	C8	120.304	C5	C7	H12	119.627
C6	C4	H9	120.916	C6	C8	C7	120.064
C6	C8	H13	119.968	C7	C5	H10	120.916
C7	C8	H13	119.968	C8	C6	H11	120.069
C8	C7	H12	120.069

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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

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