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	hartrees
Energy at 0K	-324.373377
Energy at 298.15K	-324.378119
Nuclear repulsion energy	297.015163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3114	2.67
2	A₁	3125	3101	17.57
3	A₁	3106	3082	0.03
4	A₁	2240	2223	19.96
5	A₁	1592	1579	0.84
6	A₁	1486	1474	5.84
7	A₁	1188	1179	0.07
8	A₁	1174	1165	1.02
9	A₁	1022	1014	2.16
10	A₁	986	978	0.29
11	A₁	752	746	1.86
12	A₁	453	450	0.00
13	A₂	939	932	0.00
14	A₂	830	823	0.00
15	A₂	397	394	0.00
16	B₁	969	962	0.04
17	B₁	905	898	2.02
18	B₁	751	746	29.20
19	B₁	682	677	18.82
20	B₁	551	547	11.14
21	B₁	378	376	1.07
22	B₁	142	141	2.13
23	B₂	3135	3111	14.56
24	B₂	3116	3092	6.91
25	B₂	1566	1554	0.98
26	B₂	1440	1429	4.84
27	B₂	1329	1319	1.11
28	B₂	1301	1291	0.19
29	B₂	1164	1155	0.02
30	B₂	1077	1069	2.64
31	B₂	620	616	0.07
32	B₂	539	535	0.04
33	B₂	160	159	4.00

Atom	y (Å)	z (Å)
N1	0.000	3.233
C2	0.000	2.056
C3	0.000	0.617
C4	1.227	-0.092
C5	-1.227	-0.092
C6	1.219	-1.494
C7	-1.219	-1.494
C8	0.000	-2.197
H9	2.168	0.461
H10	-2.168	0.461
H11	2.166	-2.039
H12	-2.166	-2.039
H13	0.000	-3.289

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1766	2.6154	3.5439	3.5439	4.8815	4.8815	5.4291	3.5186	3.5186	5.6995	5.6995	6.5219
C2	1.1766		1.4388	2.4738	2.4738	3.7536	3.7536	4.2524	2.6912	2.6912	4.6328	4.6328	5.3452
C3	2.6154	1.4388		1.4170	1.4170	2.4380	2.4380	2.8137	2.1732	2.1732	3.4276	3.4276	3.9065
C4	3.5439	2.4738	1.4170		2.4532	1.4020	2.8190	2.4356	1.0915	3.4390	2.1618	3.9116	3.4242
C5	3.5439	2.4738	1.4170	2.4532		2.8190	1.4020	2.4356	3.4390	1.0915	3.9116	2.1618	3.4242
C6	4.8815	3.7536	2.4380	1.4020	2.8190		2.4381	1.4069	2.1731	3.9105	1.0926	3.4285	2.1699
C7	4.8815	3.7536	2.4380	2.8190	1.4020	2.4381		1.4069	3.9105	2.1731	3.4285	1.0926	2.1699
C8	5.4291	4.2524	2.8137	2.4356	2.4356	1.4069	1.4069		3.4293	3.4293	2.1716	2.1716	1.0928
H9	3.5186	2.6912	2.1732	1.0915	3.4390	2.1731	3.9105	3.4293		4.3352	2.5003	5.0030	4.3316
H10	3.5186	2.6912	2.1732	3.4390	1.0915	3.9105	2.1731	3.4293	4.3352		5.0030	2.5003	4.3316
H11	5.6995	4.6328	3.4276	2.1618	3.9116	1.0926	3.4285	2.1716	2.5003	5.0030		4.3318	2.5007
H12	5.6995	4.6328	3.4276	3.9116	2.1618	3.4285	1.0926	2.1716	5.0030	2.5003	4.3318		2.5007
H13	6.5219	5.3452	3.9065	3.4242	3.4242	2.1699	2.1699	1.0928	4.3316	4.3316	2.5007	2.5007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.044
C2	C3	C5	120.044	C3	C4	C6	119.734
C3	C4	H9	119.504	C3	C5	C7	119.734
C3	C5	H10	119.504	C4	C3	C5	119.912
C4	C6	C8	120.255	C4	C6	H11	119.621
C5	C7	C8	120.255	C5	C7	H12	119.621
C6	C4	H9	120.762	C6	C8	C7	120.109
C6	C8	H13	119.946	C7	C5	H10	120.762
C7	C8	H13	119.946	C8	C6	H11	120.124
C8	C7	H12	120.124

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

using model chemistry: BLYP/6-31G**

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	-0.477
2	C	0.236
3	C	0.128
4	C	-0.059
5	C	-0.059
6	C	-0.060
7	C	-0.060
8	C	-0.046
9	H	0.086
10	H	0.086
11	H	0.076
12	H	0.076
13	H	0.074

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-31G**

States and conformations

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