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	hartrees
Energy at 0K	-324.370086
Energy at 298.15K	-324.374981
Nuclear repulsion energy	299.993268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3099	2.70
2	A₁	3227	3087	9.29
3	A₁	3209	3070	0.05
4	A₁	2362	2260	35.34
5	A₁	1668	1596	0.72
6	A₁	1529	1463	8.28
7	A₁	1228	1175	0.56
8	A₁	1201	1149	1.03
9	A₁	1055	1009	4.06
10	A₁	1013	969	0.75
11	A₁	770	737	2.04
12	A₁	459	439	0.00
13	A₂	992	949	0.00
14	A₂	860	823	0.00
15	A₂	404	386	0.00
16	B₁	1014	970	0.01
17	B₁	943	902	2.76
18	B₁	771	738	50.25
19	B₁	698	668	32.71
20	B₁	567	542	17.68
21	B₁	387	370	0.35
22	B₁	146	139	1.65
23	B₂	3236	3096	7.37
24	B₂	3219	3080	3.95
25	B₂	1645	1574	0.70
26	B₂	1483	1418	6.49
27	B₂	1376	1317	2.52
28	B₂	1337	1279	0.11
29	B₂	1186	1134	0.19
30	B₂	1110	1061	4.73
31	B₂	627	600	0.14
32	B₂	556	532	0.14
33	B₂	158	151	4.33

Atom	y (Å)	z (Å)
N1	0.000	3.200
C2	0.000	2.038
C3	0.000	0.606
C4	1.214	-0.090
C5	-1.214	-0.090
C6	1.207	-1.479
C7	-1.207	-1.479
C8	0.000	-2.174
H9	2.148	0.459
H10	-2.148	0.459
H11	2.147	-2.021
H12	-2.147	-2.021
H13	0.000	-3.258

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1616	2.5936	3.5069	3.5069	4.8321	4.8321	5.3732	3.4817	3.4817	5.6444	5.6444	6.4578
C2	1.1616		1.4320	2.4504	2.4504	3.7187	3.7187	4.2116	2.6656	2.6656	4.5914	4.5914	5.2962
C3	2.5936	1.4320		1.3996	1.3996	2.4095	2.4095	2.7796	2.1529	2.1529	3.3923	3.3923	3.8642
C4	3.5069	2.4504	1.3996		2.4281	1.3889	2.7913	2.4111	1.0837	3.4066	2.1437	3.8756	3.3925
C5	3.5069	2.4504	1.3996	2.4281		2.7913	1.3889	2.4111	3.4066	1.0837	3.8756	2.1437	3.3925
C6	4.8321	3.7187	2.4095	1.3889	2.7913		2.4144	1.3926	2.1549	3.8749	1.0843	3.3973	2.1499
C7	4.8321	3.7187	2.4095	2.7913	1.3889	2.4144		1.3926	3.8749	2.1549	3.3973	1.0843	2.1499
C8	5.3732	4.2116	2.7796	2.4111	2.4111	1.3926	1.3926		3.3979	3.3979	2.1522	2.1522	1.0847
H9	3.4817	2.6656	2.1529	1.0837	3.4066	2.1549	3.8749	3.3979		4.2957	2.4800	4.9592	4.2935
H10	3.4817	2.6656	2.1529	3.4066	1.0837	3.8749	2.1549	3.3979	4.2957		4.9592	2.4800	4.2935
H11	5.6444	4.5914	3.3923	2.1437	3.8756	1.0843	3.3973	2.1522	2.4800	4.9592		4.2935	2.4779
H12	5.6444	4.5914	3.3923	3.8756	2.1437	3.3973	1.0843	2.1522	4.9592	2.4800	4.2935		2.4779
H13	6.4578	5.2962	3.8642	3.3925	3.3925	2.1499	2.1499	1.0847	4.2935	4.2935	2.4779	2.4779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.840
C2	C3	C5	119.840	C3	C4	C6	119.557
C3	C4	H9	119.669	C3	C5	C7	119.557
C3	C5	H10	119.669	C4	C3	C5	120.319
C4	C6	C8	120.187	C4	C6	H11	119.664
C5	C7	C8	120.187	C5	C7	H12	119.664
C6	C4	H9	120.774	C6	C8	C7	120.194
C6	C8	H13	119.903	C7	C5	H10	120.774
C7	C8	H13	119.903	C8	C6	H11	120.149
C8	C7	H12	120.149

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

using model chemistry: B1B95/6-31+G**

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	-0.462
2	C	-0.585
3	C	0.800
4	C	-0.200
5	C	-0.200
6	C	-0.023
7	C	-0.023
8	C	-0.119
9	H	0.169
10	H	0.169
11	H	0.158
12	H	0.158
13	H	0.156

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31+G**

States and conformations

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