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	hartrees
Energy at 0K	-324.148800
Energy at 298.15K	-324.153548
Nuclear repulsion energy	298.411520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3105	3.33
2	A₁	3125	3092	16.74
3	A₁	3105	3073	0.04
4	A₁	2251	2228	20.68
5	A₁	1606	1589	0.88
6	A₁	1484	1468	8.32
7	A₁	1197	1185	0.86
8	A₁	1172	1160	0.87
9	A₁	1027	1016	3.72
10	A₁	989	979	0.39
11	A₁	755	748	1.87
12	A₁	453	449	0.00
13	A₂	928	919	0.00
14	A₂	819	811	0.00
15	A₂	391	387	0.00
16	B₁	959	949	0.08
17	B₁	897	887	2.98
18	B₁	748	740	37.30
19	B₁	680	673	41.12
20	B₁	556	550	19.27
21	B₁	376	372	0.35
22	B₁	140	138	1.33
23	B₂	3134	3102	15.01
24	B₂	3116	3083	6.10
25	B₂	1578	1562	1.14
26	B₂	1439	1424	7.38
27	B₂	1345	1331	1.10
28	B₂	1303	1290	0.01
29	B₂	1159	1147	0.03
30	B₂	1079	1068	4.91
31	B₂	619	613	0.14
32	B₂	553	547	0.07
33	B₂	161	159	3.70

Atom	y (Å)	z (Å)
N1	0.000	3.214
C2	0.000	2.045
C3	0.000	0.615
C4	1.220	-0.091
C5	-1.220	-0.091
C6	1.213	-1.486
C7	-1.213	-1.486
C8	0.000	-2.185
H9	2.162	0.463
H10	-2.162	0.463
H11	2.161	-2.032
H12	-2.161	-2.032
H13	0.000	-3.279

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1688	2.5988	3.5228	3.5228	4.8543	4.8543	5.3993	3.4992	3.4992	5.6730	5.6730	6.4926
C2	1.1688		1.4300	2.4600	2.4600	3.7341	3.7341	4.2305	2.6794	2.6794	4.6139	4.6139	5.3238
C3	2.5988	1.4300		1.4099	1.4099	2.4266	2.4266	2.8005	2.1675	2.1675	3.4166	3.4166	3.8938
C4	3.5228	2.4600	1.4099		2.4409	1.3956	2.8055	2.4242	1.0922	3.4275	2.1566	3.8985	3.4136
C5	3.5228	2.4600	1.4099	2.4409		2.8055	1.3956	2.4242	3.4275	1.0922	3.8985	2.1566	3.4136
C6	4.8543	3.7341	2.4266	1.3956	2.8055		2.4266	1.4003	2.1677	3.8977	1.0931	3.4177	2.1644
C7	4.8543	3.7341	2.4266	2.8055	1.3956	2.4266		1.4003	3.8977	2.1677	3.4177	1.0931	2.1644
C8	5.3993	4.2305	2.8005	2.4242	2.4242	1.4003	1.4003		3.4186	3.4186	2.1661	2.1661	1.0933
H9	3.4992	2.6794	2.1675	1.0922	3.4275	2.1677	3.8977	3.4186		4.3243	2.4942	4.9907	4.3211
H10	3.4992	2.6794	2.1675	3.4275	1.0922	3.8977	2.1677	3.4186	4.3243		4.9907	2.4942	4.3211
H11	5.6730	4.6139	3.4166	2.1566	3.8985	1.0931	3.4177	2.1661	2.4942	4.9907		4.3213	2.4948
H12	5.6730	4.6139	3.4166	3.8985	2.1566	3.4177	1.0931	2.1661	4.9907	2.4942	4.3213		2.4948
H13	6.4926	5.3238	3.8938	3.4136	3.4136	2.1644	2.1644	1.0933	4.3211	4.3211	2.4948	2.4948

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	119.751
C3	C4	H9	119.515	C3	C5	C7	119.751
C3	C5	H10	119.515	C4	C3	C5	119.912
C4	C6	C8	120.242	C4	C6	H11	119.628
C5	C7	C8	120.242	C5	C7	H12	119.628
C6	C4	H9	120.734	C6	C8	C7	120.102
C6	C8	H13	119.949	C7	C5	H10	120.734
C7	C8	H13	119.949	C8	C6	H11	120.130
C8	C7	H12	120.130

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.223
2	C	0.030
3	C	0.017
4	C	-0.151
5	C	-0.151
6	C	-0.194
7	C	-0.194
8	C	-0.167
9	H	0.213
10	H	0.213
11	H	0.202
12	H	0.202
13	H	0.201

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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