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	hartrees
Energy at 0K	-324.606860
Energy at 298.15K	-324.611862
Nuclear repulsion energy	300.550175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3096	2.54
2	A₁	3191	3085	9.98
3	A₁	3173	3067	0.04
4	A₁	2337	2259	28.97
5	A₁	1644	1589	0.82
6	A₁	1530	1479	9.28
7	A₁	1221	1180	0.32
8	A₁	1204	1164	1.05
9	A₁	1052	1017	3.24
10	A₁	1021	987	0.10
11	A₁	775	749	1.91
12	A₁	467	451	0.00
13	A₂	998	965	0.00
14	A₂	865	836	0.00
15	A₂	411	398	0.00
16	B₁	1022	988	0.08
17	B₁	955	923	3.16
18	B₁	784	758	37.46
19	B₁	710	687	33.72
20	B₁	571	552	16.59
21	B₁	392	379	0.62
22	B₁	147	142	1.93
23	B₂	3200	3094	7.88
24	B₂	3183	3077	4.34
25	B₂	1618	1564	1.22
26	B₂	1483	1433	7.17
27	B₂	1362	1316	0.81
28	B₂	1322	1278	1.50
29	B₂	1190	1150	0.17
30	B₂	1107	1070	3.68
31	B₂	641	620	0.15
32	B₂	569	550	0.25
33	B₂	168	162	4.53

Atom	y (Å)	z (Å)
N1	0.000	3.191
C2	0.000	2.038
C3	0.000	0.608
C4	1.212	-0.090
C5	-1.212	-0.090
C6	1.205	-1.477
C7	-1.205	-1.477
C8	0.000	-2.171
H9	2.144	0.457
H10	-2.144	0.457
H11	2.142	-2.017
H12	-2.142	-2.017
H13	0.000	-3.253

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1526	2.5827	3.4979	3.4979	4.8213	4.8213	5.3621	3.4742	3.4742	5.6314	5.6314	6.4438
C2	1.1526		1.4300	2.4494	2.4494	3.7165	3.7165	4.2095	2.6638	2.6638	4.5865	4.5865	5.2912
C3	2.5827	1.4300		1.3987	1.3987	2.4088	2.4088	2.7794	2.1489	2.1489	3.3886	3.3886	3.8611
C4	3.4979	2.4494	1.3987		2.4233	1.3869	2.7867	2.4078	1.0807	3.3995	2.1397	3.8681	3.3866
C5	3.4979	2.4494	1.3987	2.4233		2.7867	1.3869	2.4078	3.3995	1.0807	3.8681	2.1397	3.3866
C6	4.8213	3.7165	2.4088	1.3869	2.7867		2.4109	1.3909	2.1495	3.8673	1.0814	3.3912	2.1461
C7	4.8213	3.7165	2.4088	2.7867	1.3869	2.4109		1.3909	3.8673	2.1495	3.3912	1.0814	2.1461
C8	5.3621	4.2095	2.7794	2.4078	2.4078	1.3909	1.3909		3.3913	3.3913	2.1480	2.1480	1.0817
H9	3.4742	2.6638	2.1489	1.0807	3.3995	2.1495	3.8673	3.3913		4.2870	2.4738	4.9487	4.2844
H10	3.4742	2.6638	2.1489	3.3995	1.0807	3.8673	2.1495	3.3913	4.2870		4.9487	2.4738	4.2844
H11	5.6314	4.5865	3.3886	2.1397	3.8681	1.0814	3.3912	2.1480	2.4738	4.9487		4.2850	2.4734
H12	5.6314	4.5865	3.3886	3.8681	2.1397	3.3912	1.0814	2.1480	4.9487	2.4738	4.2850		2.4734
H13	6.4438	5.2912	3.8611	3.3866	3.3866	2.1461	2.1461	1.0817	4.2844	4.2844	2.4734	2.4734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.970
C2	C3	C5	119.970	C3	C4	C6	119.714
C3	C4	H9	119.608	C3	C5	C7	119.714
C3	C5	H10	119.608	C4	C3	C5	120.061
C4	C6	C8	120.182	C4	C6	H11	119.688
C5	C7	C8	120.182	C5	C7	H12	119.688
C6	C4	H9	120.679	C6	C8	C7	120.147
C6	C8	H13	119.927	C7	C5	H10	120.679
C7	C8	H13	119.927	C8	C6	H11	120.130
C8	C7	H12	120.130

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.105
2	C	-0.101
3	C	0.116
4	C	-0.114
5	C	-0.114
6	C	-0.091
7	C	-0.091
8	C	-0.102
9	H	0.124
10	H	0.124
11	H	0.117
12	H	0.117
13	H	0.118

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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