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	hartrees
Energy at 0K	-51.015328
Energy at 298.15K	-51.020650
Nuclear repulsion energy	147.582518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3387	3059	5.08
2	A₁	3373	3048	23.98
3	A₁	3353	3029	0.12
4	A₁	2545	2299	55.19
5	A₁	1772	1601	0.72
6	A₁	1638	1480	16.52
7	A₁	1281	1157	1.06
8	A₁	1275	1152	0.42
9	A₁	1106	1000	3.21
10	A₁	1070	967	0.01
11	A₁	805	727	3.77
12	A₁	485	438	0.13
13	A₂	1113	1005	0.00
14	A₂	959	867	0.00
15	A₂	444	401	0.00
16	B₁	1134	1025	0.03
17	B₁	1059	957	5.37
18	B₁	852	770	73.27
19	B₁	754	681	34.58
20	B₁	617	557	19.21
21	B₁	427	386	0.68
22	B₁	161	145	1.95
23	B₂	3383	3056	22.57
24	B₂	3365	3040	6.85
25	B₂	1746	1578	0.46
26	B₂	1583	1430	9.39
27	B₂	1452	1311	0.49
28	B₂	1313	1186	2.74
29	B₂	1189	1074	10.09
30	B₂	1155	1044	0.14
31	B₂	674	609	0.23
32	B₂	608	550	0.38
33	B₂	182	164	5.37

Atom	y (Å)	z (Å)
N1	0.000	3.195
C2	0.000	2.056
C3	0.000	0.601
C4	1.214	-0.090
C5	-1.214	-0.090
C6	1.210	-1.482
C7	-1.210	-1.482
C8	0.000	-2.176
H9	2.141	0.455
H10	-2.141	0.455
H11	2.142	-2.019
H12	-2.142	-2.019
H13	0.000	-3.253

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1387	2.5940	3.5022	3.5022	4.8302	4.8302	5.3705	3.4773	3.4773	5.6364	5.6364	6.4473
C2	1.1387		1.4553	2.4658	2.4658	3.7386	3.7386	4.2318	2.6737	2.6737	4.6035	4.6035	5.3086
C3	2.5940	1.4553		1.3969	1.3969	2.4081	2.4081	2.7765	2.1463	2.1463	3.3839	3.3839	3.8533
C4	3.5022	2.4658	1.3969		2.4280	1.3913	2.7945	2.4131	1.0757	3.3993	2.1402	3.8708	3.3873
C5	3.5022	2.4658	1.3969	2.4280		2.7945	1.3913	2.4131	3.3993	1.0757	3.8708	2.1402	3.3873
C6	4.8302	3.7386	2.4081	1.3913	2.7945		2.4192	1.3947	2.1489	3.8702	1.0763	3.3946	2.1447
C7	4.8302	3.7386	2.4081	2.7945	1.3913	2.4192		1.3947	3.8702	2.1489	3.3946	1.0763	2.1447
C8	5.3705	4.2318	2.7765	2.4131	2.4131	1.3947	1.3947		3.3920	3.3920	2.1480	2.1480	1.0768
H9	3.4773	2.6737	2.1463	1.0757	3.3993	2.1489	3.8702	3.3920		4.2826	2.4736	4.9465	4.2814
H10	3.4773	2.6737	2.1463	3.3993	1.0757	3.8702	2.1489	3.3920	4.2826		4.9465	2.4736	4.2814
H11	5.6364	4.6035	3.3839	2.1402	3.8708	1.0763	3.3946	2.1480	2.4736	4.9465		4.2846	2.4722
H12	5.6364	4.6035	3.3839	3.8708	2.1402	3.3946	1.0763	2.1480	4.9465	2.4736	4.2846		2.4722
H13	6.4473	5.3086	3.8533	3.3873	3.3873	2.1447	2.1447	1.0768	4.2814	4.2814	2.4722	2.4722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.649
C2	C3	C5	119.649	C3	C4	C6	119.467
C3	C4	H9	119.899	C3	C5	C7	119.467
C3	C5	H10	119.899	C4	C3	C5	120.702
C4	C6	C8	120.035	C4	C6	H11	119.755
C5	C7	C8	120.035	C5	C7	H12	119.755
C6	C4	H9	120.634	C6	C8	C7	120.293
C6	C8	H13	119.854	C7	C5	H10	120.634
C7	C8	H13	119.854	C8	C6	H11	120.210
C8	C7	H12	120.210

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

using model chemistry: HF/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	-0.066
2	C	-0.238
3	C	0.308
4	C	-0.326
5	C	-0.326
6	C	-0.230
7	C	-0.230
8	C	-0.230
9	H	0.293
10	H	0.293
11	H	0.252
12	H	0.252
13	H	0.249

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G*

States and conformations

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