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	hartrees
Energy at 0K	-52.338496
Energy at 298.15K	-52.343426
Nuclear repulsion energy	144.527930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3124	9.21
2	A₁	3206	3104	21.68
3	A₁	3175	3074	0.08
4	A₁	2238	2168	35.39
5	A₁	1642	1590	0.68
6	A₁	1513	1465	14.09
7	A₁	1214	1175	0.01
8	A₁	1207	1169	1.56
9	A₁	1040	1008	5.53
10	A₁	1003	971	0.20
11	A₁	759	735	3.54
12	A₁	457	443	0.09
13	A₂	1039	1006	0.00
14	A₂	906	878	0.00
15	A₂	409	396	0.00
16	B₁	1054	1021	0.32
17	B₁	997	966	9.93
18	B₁	817	792	102.57
19	B₁	705	683	35.34
20	B₁	571	553	14.98
21	B₁	386	374	0.01
22	B₁	148	144	1.04
23	B₂	3216	3114	21.26
24	B₂	3190	3090	6.77
25	B₂	1617	1566	1.29
26	B₂	1468	1422	10.01
27	B₂	1378	1334	2.61
28	B₂	1348	1306	0.24
29	B₂	1193	1156	0.08
30	B₂	1102	1067	6.55
31	B₂	626	606	0.09
32	B₂	545	527	0.11
33	B₂	161	156	3.49

Atom	y (Å)	z (Å)
N1	0.000	3.270
C2	0.000	2.078
C3	0.000	0.618
C4	1.242	-0.092
C5	-1.242	-0.092
C6	1.235	-1.511
C7	-1.235	-1.511
C8	0.000	-2.221
H9	2.182	0.462
H10	-2.182	0.462
H11	2.181	-2.057
H12	-2.181	-2.057
H13	0.000	-3.314

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1928	2.6523	3.5844	3.5844	4.9386	4.9386	5.4914	3.5561	3.5561	5.7565	5.7565	6.5840
C2	1.1928		1.4595	2.5000	2.5000	3.7955	3.7955	4.2986	2.7148	2.7148	4.6746	4.6746	5.3913
C3	2.6523	1.4595		1.4310	1.4310	2.4616	2.4616	2.8391	2.1875	2.1875	3.4514	3.4514	3.9318
C4	3.5844	2.5000	1.4310		2.4848	1.4196	2.8550	2.4651	1.0909	3.4689	2.1778	3.9472	3.4530
C5	3.5844	2.5000	1.4310	2.4848		2.8550	1.4196	2.4651	3.4689	1.0909	3.9472	2.1778	3.4530
C6	4.9386	3.7955	2.4616	1.4196	2.8550		2.4694	1.4241	2.1893	3.9458	1.0921	3.4588	2.1846
C7	4.9386	3.7955	2.4616	2.8550	1.4196	2.4694		1.4241	3.9458	2.1893	3.4588	1.0921	2.1846
C8	5.4914	4.2986	2.8391	2.4651	2.4651	1.4241	1.4241		3.4585	3.4585	2.1869	2.1869	1.0927
H9	3.5561	2.7148	2.1875	1.0909	3.4689	2.1893	3.9458	3.4585		4.3640	2.5194	5.0380	4.3611
H10	3.5561	2.7148	2.1875	3.4689	1.0909	3.9458	2.1893	3.4585	4.3640		5.0380	2.5194	4.3611
H11	5.7565	4.6746	3.4514	2.1778	3.9472	1.0921	3.4588	2.1869	2.5194	5.0380		4.3615	2.5169
H12	5.7565	4.6746	3.4514	3.9472	2.1778	3.4588	1.0921	2.1869	5.0380	2.5194	4.3615		2.5169
H13	6.5840	5.3913	3.9318	3.4530	3.4530	2.1846	2.1846	1.0927	4.3611	4.3611	2.5169	2.5169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.746
C2	C3	C5	119.746	C3	C4	C6	119.436
C3	C4	H9	119.720	C3	C5	C7	119.436
C3	C5	H10	119.720	C4	C3	C5	120.507
C4	C6	C8	120.196	C4	C6	H11	119.667
C5	C7	C8	120.196	C5	C7	H12	119.667
C6	C4	H9	120.844	C6	C8	C7	120.228
C6	C8	H13	119.886	C7	C5	H10	120.844
C7	C8	H13	119.886	C8	C6	H11	120.137
C8	C7	H12	120.137

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

using model chemistry: B3LYP/CEP-31G

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	0.414
2	C	-0.920
3	C	0.075
4	C	-0.093
5	C	-0.093
6	C	-0.320
7	C	-0.320
8	C	-0.242
9	H	0.323
10	H	0.323
11	H	0.287
12	H	0.287
13	H	0.279

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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