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	hartrees
Energy at 0K	-324.384703
Energy at 298.15K	-324.389654
Nuclear repulsion energy	299.084118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3113	2.19
2	A₁	3214	3101	8.03
3	A₁	3194	3082	0.02
4	A₁	2350	2268	25.55
5	A₁	1665	1607	0.75
6	A₁	1521	1468	9.31
7	A₁	1228	1185	0.55
8	A₁	1189	1148	0.73
9	A₁	1053	1016	3.72
10	A₁	1013	978	0.59
11	A₁	774	746	2.28
12	A₁	464	447	0.00
13	A₂	993	958	0.00
14	A₂	860	830	0.00
15	A₂	406	392	0.00
16	B₁	1017	981	0.02
17	B₁	946	913	2.30
18	B₁	779	752	30.45
19	B₁	706	681	29.96
20	B₁	571	551	14.69
21	B₁	389	376	0.42
22	B₁	146	140	1.56
23	B₂	3223	3110	5.74
24	B₂	3205	3093	3.68
25	B₂	1639	1582	0.80
26	B₂	1474	1422	7.56
27	B₂	1378	1330	1.80
28	B₂	1323	1277	0.00
29	B₂	1175	1134	0.10
30	B₂	1103	1064	4.94
31	B₂	633	610	0.14
32	B₂	563	543	0.07
33	B₂	165	159	3.70

Atom	y (Å)	z (Å)
N1	0.000	3.208
C2	0.000	2.044
C3	0.000	0.609
C4	1.217	-0.091
C5	-1.217	-0.091
C6	1.210	-1.483
C7	-1.210	-1.483
C8	0.000	-2.180
H9	2.157	0.462
H10	-2.157	0.462
H11	2.156	-2.028
H12	-2.156	-2.028
H13	0.000	-3.272

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1642	2.5988	3.5162	3.5162	4.8450	4.8450	5.3881	3.4917	3.4917	5.6630	5.6630	6.4804
C2	1.1642		1.4346	2.4572	2.4572	3.7290	3.7290	4.2238	2.6748	2.6748	4.6079	4.6079	5.3161
C3	2.5988	1.4346		1.4039	1.4039	2.4174	2.4174	2.7893	2.1622	2.1622	3.4069	3.4069	3.8816
C4	3.5162	2.4572	1.4039		2.4336	1.3925	2.7981	2.4177	1.0911	3.4191	2.1533	3.8901	3.4062
C5	3.5162	2.4572	1.4039	2.4336		2.7981	1.3925	2.4177	3.4191	1.0911	3.8901	2.1533	3.4062
C6	4.8450	3.7290	2.4174	1.3925	2.7981		2.4205	1.3964	2.1640	3.8892	1.0919	3.4105	2.1599
C7	4.8450	3.7290	2.4174	2.7981	1.3925	2.4205		1.3964	3.8892	2.1640	3.4105	1.0919	2.1599
C8	5.3881	4.2238	2.7893	2.4177	2.4177	1.3964	1.3964		3.4112	3.4112	2.1618	2.1618	1.0923
H9	3.4917	2.6748	2.1622	1.0911	3.4191	2.1640	3.8892	3.4112		4.3144	2.4907	4.9811	4.3130
H10	3.4917	2.6748	2.1622	3.4191	1.0911	3.8892	2.1640	3.4112	4.3144		4.9811	2.4907	4.3130
H11	5.6630	4.6079	3.4069	2.1533	3.8901	1.0919	3.4105	2.1618	2.4907	4.9811		4.3130	2.4896
H12	5.6630	4.6079	3.4069	3.8901	2.1533	3.4105	1.0919	2.1618	4.9811	2.4907	4.3130		2.4896
H13	6.4804	5.3161	3.8816	3.4062	3.4062	2.1599	2.1599	1.0923	4.3130	4.3130	2.4896	2.4896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.916
C2	C3	C5	119.916	C3	C4	C6	119.645
C3	C4	H9	119.614	C3	C5	C7	119.645
C3	C5	H10	119.614	C4	C3	C5	120.168
C4	C6	C8	120.197	C4	C6	H11	119.669
C5	C7	C8	120.197	C5	C7	H12	119.669
C6	C4	H9	120.741	C6	C8	C7	120.147
C6	C8	H13	119.926	C7	C5	H10	120.741
C7	C8	H13	119.926	C8	C6	H11	120.135
C8	C7	H12	120.135

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.128
2	C	-0.040
3	C	-0.022
4	C	0.040
5	C	0.040
6	C	0.006
7	C	0.006
8	C	0.011
9	H	0.017
10	H	0.017
11	H	0.018
12	H	0.018
13	H	0.017

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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