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	hartrees
Energy at 0K	-52.358689
Energy at 298.15K	-52.363672
Nuclear repulsion energy	145.365743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3111	9.26
2	A₁	3175	3095	23.65
3	A₁	3153	3073	0.02
4	A₁	2218	2162	32.69
5	A₁	1627	1585	0.56
6	A₁	1511	1472	13.18
7	A₁	1212	1181	0.54
8	A₁	1198	1167	0.74
9	A₁	1036	1010	4.73
10	A₁	1001	975	0.00
11	A₁	757	737	2.99
12	A₁	460	448	0.08
13	A₂	1012	987	0.00
14	A₂	890	868	0.00
15	A₂	414	403	0.00
16	B₁	1037	1010	0.65
17	B₁	976	951	7.85
18	B₁	804	783	73.89
19	B₁	707	689	28.77
20	B₁	570	555	10.02
21	B₁	386	376	0.21
22	B₁	146	142	1.49
23	B₂	3186	3105	29.97
24	B₂	3165	3084	5.96
25	B₂	1599	1559	1.53
26	B₂	1463	1425	7.54
27	B₂	1357	1323	1.04
28	B₂	1328	1294	2.34
29	B₂	1196	1165	0.12
30	B₂	1095	1068	5.13
31	B₂	633	616	0.06
32	B₂	551	537	0.11
33	B₂	163	159	3.41

Atom	y (Å)	z (Å)
N1	0.000	3.254
C2	0.000	2.068
C3	0.000	0.617
C4	1.232	-0.093
C5	-1.232	-0.093
C6	1.226	-1.503
C7	-1.226	-1.503
C8	0.000	-2.210
H9	2.169	0.457
H10	-2.169	0.457
H11	2.169	-2.045
H12	-2.169	-2.045
H13	0.000	-3.298

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1858	2.6365	3.5658	3.5658	4.9125	4.9125	5.4637	3.5391	3.5391	5.7253	5.7253	6.5513
C2	1.1858		1.4507	2.4870	2.4870	3.7759	3.7759	4.2779	2.7018	2.7018	4.6496	4.6496	5.3655
C3	2.6365	1.4507		1.4219	1.4219	2.4495	2.4495	2.8272	2.1751	2.1751	3.4338	3.4338	3.9148
C4	3.5658	2.4870	1.4219		2.4642	1.4109	2.8343	2.4499	1.0865	3.4455	2.1655	3.9216	3.4338
C5	3.5658	2.4870	1.4219	2.4642		2.8343	1.4109	2.4499	3.4455	1.0865	3.9216	2.1655	3.4338
C6	4.9125	3.7759	2.4495	1.4109	2.8343		2.4522	1.4152	2.1757	3.9208	1.0872	3.4379	2.1732
C7	4.9125	3.7759	2.4495	2.8343	1.4109	2.4522		1.4152	3.9208	2.1757	3.4379	1.0872	2.1732
C8	5.4637	4.2779	2.8272	2.4499	2.4499	1.4152	1.4152		3.4380	3.4380	2.1751	2.1751	1.0876
H9	3.5391	2.7018	2.1751	1.0865	3.4455	2.1757	3.9208	3.4380		4.3385	2.5022	5.0080	4.3364
H10	3.5391	2.7018	2.1751	3.4455	1.0865	3.9208	2.1757	3.4380	4.3385		5.0080	2.5022	4.3364
H11	5.7253	4.6496	3.4338	2.1655	3.9216	1.0872	3.4379	2.1751	2.5022	5.0080		4.3377	2.5046
H12	5.7253	4.6496	3.4338	3.9216	2.1655	3.4379	1.0872	2.1751	5.0080	2.5022	4.3377		2.5046
H13	6.5513	5.3655	3.9148	3.4338	3.4338	2.1732	2.1732	1.0876	4.3364	4.3364	2.5046	2.5046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.941
C2	C3	C5	119.941	C3	C4	C6	119.697
C3	C4	H9	119.661	C3	C5	C7	119.697
C3	C5	H10	119.661	C4	C3	C5	120.118
C4	C6	C8	120.201	C4	C6	H11	119.632
C5	C7	C8	120.201	C5	C7	H12	119.632
C6	C4	H9	120.641	C6	C8	C7	120.086
C6	C8	H13	119.957	C7	C5	H10	120.641
C7	C8	H13	119.957	C8	C6	H11	120.167
C8	C7	H12	120.167

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	N	0.269
2	C	-0.793
3	C	0.460
4	C	-0.214
5	C	-0.214
6	C	-0.148
7	C	-0.148
8	C	-0.144
9	H	0.218
10	H	0.218
11	H	0.166
12	H	0.166
13	H	0.165

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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