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	hartrees
Energy at 0K	-324.600585
Energy at 298.15K	-324.605539
HF Energy	-324.600585
Nuclear repulsion energy	300.272582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3097	2.56
2	A₁	3196	3086	8.77
3	A₁	3179	3069	0.04
4	A₁	2343	2262	32.13
5	A₁	1642	1586	0.86
6	A₁	1529	1476	9.51
7	A₁	1221	1179	0.27
8	A₁	1206	1164	1.32
9	A₁	1052	1015	4.26
10	A₁	1021	985	0.13
11	A₁	775	749	2.19
12	A₁	468	452	0.00
13	A₂	977	944	0.00
14	A₂	858	829	0.00
15	A₂	406	392	0.00
16	B₁	999	964	0.10
17	B₁	940	908	3.33
18	B₁	771	744	56.89
19	B₁	686	662	25.81
20	B₁	566	547	14.63
21	B₁	387	374	0.55
22	B₁	145	140	1.89
23	B₂	3205	3094	7.01
24	B₂	3189	3078	3.77
25	B₂	1616	1560	1.21
26	B₂	1482	1431	6.91
27	B₂	1361	1314	0.67
28	B₂	1320	1275	2.02
29	B₂	1194	1152	0.23
30	B₂	1108	1069	4.38
31	B₂	643	620	0.16
32	B₂	572	552	0.15
33	B₂	169	163	4.30

Atom	y (Å)	z (Å)
N1	0.000	3.194
C2	0.000	2.040
C3	0.000	0.609
C4	1.213	-0.091
C5	-1.213	-0.091
C6	1.207	-1.479
C7	-1.207	-1.479
C8	0.000	-2.173
H9	2.146	0.457
H10	-2.146	0.457
H11	2.145	-2.019
H12	-2.145	-2.019
H13	0.000	-3.256

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1538	2.5846	3.5009	3.5009	4.8253	4.8253	5.3665	3.4781	3.4781	5.6365	5.6365	6.4494
C2	1.1538		1.4308	2.4514	2.4514	3.7194	3.7194	4.2127	2.6670	2.6670	4.5905	4.5905	5.2956
C3	2.5846	1.4308		1.4002	1.4002	2.4110	2.4110	2.7819	2.1518	2.1518	3.3919	3.3919	3.8648
C4	3.5009	2.4514	1.4002		2.4260	1.3880	2.7894	2.4100	1.0820	3.4037	2.1417	3.8720	3.3899
C5	3.5009	2.4514	1.4002	2.4260		2.7894	1.3880	2.4100	3.4037	1.0820	3.8720	2.1417	3.3899
C6	4.8253	3.7194	2.4110	1.3880	2.7894		2.4131	1.3921	2.1514	3.8714	1.0826	3.3945	2.1482
C7	4.8253	3.7194	2.4110	2.7894	1.3880	2.4131		1.3921	3.8714	2.1514	3.3945	1.0826	2.1482
C8	5.3665	4.2127	2.7819	2.4100	2.4100	1.3921	1.3921		3.3945	3.3945	2.1501	2.1501	1.0829
H9	3.4781	2.6670	2.1518	1.0820	3.4037	2.1514	3.8714	3.3945		4.2928	2.4757	4.9540	4.2884
H10	3.4781	2.6670	2.1518	3.4037	1.0820	3.8714	2.1514	3.3945	4.2928		4.9540	2.4757	4.2884
H11	5.6365	4.5905	3.3919	2.1417	3.8720	1.0826	3.3945	2.1501	2.4757	4.9540		4.2892	2.4757
H12	5.6365	4.5905	3.3919	3.8720	2.1417	3.3945	1.0826	2.1501	4.9540	2.4757	4.2892		2.4757
H13	6.4494	5.2956	3.8648	3.3899	3.3899	2.1482	2.1482	1.0829	4.2884	4.2884	2.4757	2.4757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.968
C2	C3	C5	119.968	C3	C4	C6	119.701
C3	C4	H9	119.651	C3	C5	C7	119.701
C3	C5	H10	119.651	C4	C3	C5	120.065
C4	C6	C8	120.190	C4	C6	H11	119.682
C5	C7	C8	120.190	C5	C7	H12	119.682
C6	C4	H9	120.648	C6	C8	C7	120.153
C6	C8	H13	119.924	C7	C5	H10	120.648
C7	C8	H13	119.924	C8	C6	H11	120.128
C8	C7	H12	120.128

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

using model chemistry: B3LYP/TZVP

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	-0.086
2	C	-0.051
3	C	-0.032
4	C	-0.098
5	C	-0.098
6	C	-0.098
7	C	-0.098
8	C	-0.103
9	H	0.144
10	H	0.144
11	H	0.125
12	H	0.125
13	H	0.127

<r²>	256.314
(<r²>)^1/2	16.010

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

using model chemistry: B3LYP/TZVP

States and conformations

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