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	hartrees
Energy at 0K	-324.474213
Energy at 298.15K	-324.479206
HF Energy	-324.474213
Nuclear repulsion energy	300.971670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3096	3.81
2	A₁	3229	3084	5.74
3	A₁	3213	3068	0.01
4	A₁	2394	2287	31.42
5	A₁	1677	1602	0.67
6	A₁	1545	1475	11.01
7	A₁	1234	1178	0.34
8	A₁	1219	1164	1.52
9	A₁	1063	1015	4.59
10	A₁	1029	982	0.34
11	A₁	781	746	2.11
12	A₁	470	449	0.00
13	A₂	1006	961	0.00
14	A₂	873	834	0.00
15	A₂	410	392	0.00
16	B₁	1018	972	0.02
17	B₁	954	911	4.15
18	B₁	775	740	56.25
19	B₁	693	661	28.85
20	B₁	570	544	15.79
21	B₁	388	371	0.65
22	B₁	143	137	1.77
23	B₂	3237	3091	6.10
24	B₂	3222	3077	2.11
25	B₂	1650	1576	0.88
26	B₂	1495	1428	7.76
27	B₂	1367	1306	0.52
28	B₂	1324	1264	3.03
29	B₂	1198	1144	0.49
30	B₂	1119	1068	4.77
31	B₂	645	616	0.20
32	B₂	575	549	0.17
33	B₂	167	160	4.40

Atom	y (Å)	z (Å)
N1	0.000	3.187
C2	0.000	2.037
C3	0.000	0.604
C4	1.209	-0.091
C5	-1.209	-0.091
C6	1.203	-1.475
C7	-1.203	-1.475
C8	0.000	-2.166
H9	2.142	0.455
H10	-2.142	0.455
H11	2.140	-2.015
H12	-2.140	-2.015
H13	0.000	-3.249

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1501	2.5827	3.4930	3.4930	4.8141	4.8141	5.3531	3.4712	3.4712	5.6248	5.6248	6.4355
C2	1.1501		1.4326	2.4466	2.4466	3.7116	3.7116	4.2030	2.6626	2.6626	4.5821	4.5821	5.2854
C3	2.5827	1.4326		1.3940	1.3940	2.4016	2.4016	2.7703	2.1474	2.1474	3.3822	3.3822	3.8527
C4	3.4930	2.4466	1.3940		2.4175	1.3843	2.7805	2.4022	1.0814	3.3952	2.1380	3.8626	3.3817
C5	3.4930	2.4466	1.3940	2.4175		2.7805	1.3843	2.4022	3.3952	1.0814	3.8626	2.1380	3.3817
C6	4.8141	3.7116	2.4016	1.3843	2.7805		2.4054	1.3874	2.1467	3.8619	1.0820	3.3863	2.1433
C7	4.8141	3.7116	2.4016	2.7805	1.3843	2.4054		1.3874	3.8619	2.1467	3.3863	1.0820	2.1433
C8	5.3531	4.2030	2.7703	2.4022	2.4022	1.3874	1.3874		3.3857	3.3857	2.1456	2.1456	1.0824
H9	3.4712	2.6626	2.1474	1.0814	3.3952	2.1467	3.8619	3.3857		4.2845	2.4704	4.9440	4.2791
H10	3.4712	2.6626	2.1474	3.3952	1.0814	3.8619	2.1467	3.3857	4.2845		4.9440	2.4704	4.2791
H11	5.6248	4.5821	3.3822	2.1380	3.8626	1.0820	3.3863	2.1456	2.4704	4.9440		4.2805	2.4704
H12	5.6248	4.5821	3.3822	3.8626	2.1380	3.3863	1.0820	2.1456	4.9440	2.4704	4.2805		2.4704
H13	6.4355	5.2854	3.8527	3.3817	3.3817	2.1433	2.1433	1.0824	4.2791	4.2791	2.4704	2.4704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.878
C2	C3	C5	119.878	C3	C4	C6	119.627
C3	C4	H9	119.804	C3	C5	C7	119.627
C3	C5	H10	119.804	C4	C3	C5	120.244
C4	C6	C8	120.152	C4	C6	H11	119.700
C5	C7	C8	120.152	C5	C7	H12	119.700
C6	C4	H9	120.569	C6	C8	C7	120.198
C6	C8	H13	119.901	C7	C5	H10	120.569
C7	C8	H13	119.901	C8	C6	H11	120.149
C8	C7	H12	120.149

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

using model chemistry: wB97X-D/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	-0.101
2	C	-0.063
3	C	0.031
4	C	-0.126
5	C	-0.126
6	C	-0.116
7	C	-0.116
8	C	-0.110
9	H	0.157
10	H	0.157
11	H	0.137
12	H	0.137
13	H	0.139

<r²>	254.972
(<r²>)^1/2	15.968

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

using model chemistry: wB97X-D/TZVP

States and conformations

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