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	hartrees
Energy at 0K	-323.606909
Energy at 298.15K	-323.611650
Nuclear repulsion energy	298.492802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3077	4.97
2	A₁	3201	3065	12.75
3	A₁	3183	3048	0.01
4	A₁	2324	2225	7.20
5	A₁	1676	1604	0.14
6	A₁	1543	1477	13.50
7	A₁	1224	1172	0.23
8	A₁	1214	1163	0.82
9	A₁	1055	1010	3.25
10	A₁	1018	974	0.29
11	A₁	770	738	1.79
12	A₁	463	444	0.00
13	A₂	913	874	0.00
14	A₂	838	802	0.00
15	A₂	395	378	0.00
16	B₁	906	868	0.92
17	B₁	887	849	1.30
18	B₁	742	711	83.73
19	B₁	590	565	18.65
20	B₁	530	508	6.61
21	B₁	376	360	0.48
22	B₁	144	138	1.38
23	B₂	3210	3073	14.36
24	B₂	3193	3057	3.37
25	B₂	1650	1580	1.51
26	B₂	1492	1428	8.44
27	B₂	1360	1302	0.31
28	B₂	1289	1234	3.36
29	B₂	1183	1132	1.18
30	B₂	1110	1063	3.18
31	B₂	638	611	0.14
32	B₂	557	534	0.12
33	B₂	166	159	4.29

Atom	y (Å)	z (Å)
N1	0.000	3.216
C2	0.000	2.053
C3	0.000	0.606
C4	1.219	-0.091
C5	-1.219	-0.091
C6	1.214	-1.488
C7	-1.214	-1.488
C8	0.000	-2.186
H9	2.156	0.462
H10	-2.156	0.462
H11	2.156	-2.030
H12	-2.156	-2.030
H13	0.000	-3.274

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1628	2.6102	3.5243	3.5243	4.8578	4.8578	5.4020	3.4982	3.4982	5.6724	5.6724	6.4904
C2	1.1628		1.4474	2.4664	2.4664	3.7431	3.7431	4.2392	2.6803	2.6803	4.6181	4.6181	5.3276
C3	2.6102	1.4474		1.4042	1.4042	2.4198	2.4198	2.7918	2.1613	2.1613	3.4059	3.4059	3.8801
C4	3.5243	2.4664	1.4042		2.4387	1.3971	2.8054	2.4243	1.0877	3.4206	2.1543	3.8934	3.4092
C5	3.5243	2.4664	1.4042	2.4387		2.8054	1.3971	2.4243	3.4206	1.0877	3.8934	2.1543	3.4092
C6	4.8578	3.7431	2.4198	1.3971	2.8054		2.4270	1.4001	2.1653	3.8931	1.0880	3.4134	2.1598
C7	4.8578	3.7431	2.4198	2.8054	1.3971	2.4270		1.4001	3.8931	2.1653	3.4134	1.0880	2.1598
C8	5.4020	4.2392	2.7918	2.4243	2.4243	1.4001	1.4001		3.4146	3.4146	2.1621	2.1621	1.0884
H9	3.4982	2.6803	2.1613	1.0877	3.4206	2.1653	3.8931	3.4146		4.3129	2.4920	4.9811	4.3136
H10	3.4982	2.6803	2.1613	3.4206	1.0877	3.8931	2.1653	3.4146	4.3129		4.9811	2.4920	4.3136
H11	5.6724	4.6181	3.4059	2.1543	3.8934	1.0880	3.4134	2.1621	2.4920	4.9811		4.3130	2.4895
H12	5.6724	4.6181	3.4059	3.8934	2.1543	3.4134	1.0880	2.1621	4.9811	2.4920	4.3130		2.4895
H13	6.4904	5.3276	3.8801	3.4092	3.4092	2.1598	2.1598	1.0884	4.3136	4.3136	2.4895	2.4895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.734
C2	C3	C5	119.734	C3	C4	C6	119.495
C3	C4	H9	119.758	C3	C5	C7	119.495
C3	C5	H10	119.758	C4	C3	C5	120.532
C4	C6	C8	120.156	C4	C6	H11	119.684
C5	C7	C8	120.156	C5	C7	H12	119.684
C6	C4	H9	120.747	C6	C8	C7	120.166
C6	C8	H13	119.917	C7	C5	H10	120.747
C7	C8	H13	119.917	C8	C6	H11	120.160
C8	C7	H12	120.160

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

using model chemistry: QCISD/6-311G*

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

using model chemistry: QCISD/6-311G*

States and conformations

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