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	hartrees
Energy at 0K	-324.434600
Energy at 298.15K	-324.439589
Nuclear repulsion energy	296.767038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3117	10.00
2	A₁	3223	3098	15.26
3	A₁	3202	3078	0.00
4	A₁	2262	2174	34.59
5	A₁	1650	1586	0.62
6	A₁	1521	1462	15.28
7	A₁	1225	1178	0.00
8	A₁	1221	1173	1.88
9	A₁	1049	1009	6.04
10	A₁	1014	975	0.07
11	A₁	769	739	2.98
12	A₁	466	448	0.04
13	A₂	1028	989	0.00
14	A₂	890	856	0.00
15	A₂	415	399	0.00
16	B₁	1051	1011	0.20
17	B₁	980	942	7.40
18	B₁	807	776	73.61
19	B₁	721	693	45.51
20	B₁	580	557	15.81
21	B₁	394	379	0.06
22	B₁	150	144	1.14
23	B₂	3233	3108	21.21
24	B₂	3212	3088	3.33
25	B₂	1622	1559	1.69
26	B₂	1475	1418	9.91
27	B₂	1379	1326	1.95
28	B₂	1354	1302	0.97
29	B₂	1210	1163	0.05
30	B₂	1109	1066	7.35
31	B₂	640	615	0.10
32	B₂	564	542	0.06
33	B₂	167	160	3.29

Atom	y (Å)	z (Å)
N1	0.000	3.240
C2	0.000	2.057
C3	0.000	0.616
C4	1.226	-0.092
C5	-1.226	-0.092
C6	1.221	-1.496
C7	-1.221	-1.496
C8	0.000	-2.201
H9	2.163	0.457
H10	-2.163	0.457
H11	2.162	-2.039
H12	-2.162	-2.039
H13	0.000	-3.288

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1832	2.6240	3.5500	3.5500	4.8911	4.8911	5.4404	3.5245	3.5245	5.7046	5.7046	6.5274
C2	1.1832		1.4408	2.4737	2.4737	3.7570	3.7570	4.2572	2.6903	2.6903	4.6314	4.6314	5.3442
C3	2.6240	1.4408		1.4157	1.4157	2.4398	2.4398	2.8164	2.1692	2.1692	3.4241	3.4241	3.9034
C4	3.5500	2.4737	1.4157		2.4524	1.4047	2.8216	2.4394	1.0862	3.4338	2.1606	3.9082	3.4230
C5	3.5500	2.4737	1.4157	2.4524		2.8216	1.4047	2.4394	3.4338	1.0862	3.9082	2.1606	3.4230
C6	4.8911	3.7570	2.4398	1.4047	2.8216		2.4417	1.4093	2.1693	3.9078	1.0867	3.4265	2.1676
C7	4.8911	3.7570	2.4398	2.8216	1.4047	2.4417		1.4093	3.9078	2.1693	3.4265	1.0867	2.1676
C8	5.4404	4.2572	2.8164	2.4394	2.4394	1.4093	1.4093		3.4271	3.4271	2.1684	2.1684	1.0870
H9	3.5245	2.6903	2.1692	1.0862	3.4338	2.1693	3.9078	3.4271		4.3268	2.4964	4.9944	4.3249
H10	3.5245	2.6903	2.1692	3.4338	1.0862	3.9078	2.1693	3.4271	4.3268		4.9944	2.4964	4.3249
H11	5.7046	4.6314	3.4241	2.1606	3.9082	1.0867	3.4265	2.1684	2.4964	4.9944		4.3248	2.4969
H12	5.7046	4.6314	3.4241	3.9082	2.1606	3.4265	1.0867	2.1684	4.9944	2.4964	4.3248		2.4969
H13	6.5274	5.3442	3.9034	3.4230	3.4230	2.1676	2.1676	1.0870	4.3249	4.3249	2.4969	2.4969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.988
C2	C3	C5	119.988	C3	C4	C6	119.770
C3	C4	H9	119.644	C3	C5	C7	119.770
C3	C5	H10	119.644	C4	C3	C5	120.024
C4	C6	C8	120.191	C4	C6	H11	119.736
C5	C7	C8	120.191	C5	C7	H12	119.736
C6	C4	H9	120.586	C6	C8	C7	120.054
C6	C8	H13	119.973	C7	C5	H10	120.586
C7	C8	H13	119.973	C8	C6	H11	120.074
C8	C7	H12	120.074

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

using model chemistry: B3LYP/SDD

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	-0.016
2	C	-0.258
3	C	0.392
4	C	-0.355
5	C	-0.355
6	C	-0.196
7	C	-0.196
8	C	-0.211
9	H	0.251
10	H	0.251
11	H	0.231
12	H	0.231
13	H	0.230

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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