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	hartrees
Energy at 0K	-324.426647
Energy at 298.15K	-324.431600
Nuclear repulsion energy	299.819518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3094	2.70
2	A₁	3239	3083	8.10
3	A₁	3221	3065	0.04
4	A₁	2370	2256	38.33
5	A₁	1676	1595	0.79
6	A₁	1539	1465	9.15
7	A₁	1235	1175	0.70
8	A₁	1210	1151	1.16
9	A₁	1061	1010	4.57
10	A₁	1021	972	0.52
11	A₁	778	740	2.11
12	A₁	465	443	0.00
13	A₂	998	950	0.00
14	A₂	865	824	0.00
15	A₂	408	388	0.00
16	B₁	1020	971	0.02
17	B₁	950	904	3.10
18	B₁	776	739	53.47
19	B₁	703	670	35.21
20	B₁	572	544	18.40
21	B₁	391	373	0.32
22	B₁	147	139	1.62
23	B₂	3247	3091	6.28
24	B₂	3231	3075	3.58
25	B₂	1650	1571	0.77
26	B₂	1491	1419	7.20
27	B₂	1381	1314	2.53
28	B₂	1345	1281	0.25
29	B₂	1193	1136	0.20
30	B₂	1116	1062	5.13
31	B₂	637	606	0.15
32	B₂	563	536	0.16
33	B₂	165	157	4.37

Atom	y (Å)	z (Å)
N1	0.000	3.200
C2	0.000	2.039
C3	0.000	0.607
C4	1.215	-0.090
C5	-1.215	-0.090
C6	1.208	-1.480
C7	-1.208	-1.480
C8	0.000	-2.175
H9	2.149	0.460
H10	-2.149	0.460
H11	2.148	-2.022
H12	-2.148	-2.022
H13	0.000	-3.260

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1611	2.5935	3.5078	3.5078	4.8340	4.8340	5.3755	3.4830	3.4830	5.6464	5.6464	6.4602
C2	1.1611		1.4325	2.4518	2.4518	3.7212	3.7212	4.2144	2.6673	2.6673	4.5939	4.5939	5.2992
C3	2.5935	1.4325		1.4008	1.4008	2.4116	2.4116	2.7820	2.1541	2.1541	3.3944	3.3944	3.8667
C4	3.5078	2.4518	1.4008		2.4301	1.3900	2.7937	2.4131	1.0838	3.4088	2.1448	3.8781	3.3945
C5	3.5078	2.4518	1.4008	2.4301		2.7937	1.3900	2.4131	3.4088	1.0838	3.8781	2.1448	3.3945
C6	4.8340	3.7212	2.4116	1.3900	2.7937		2.4167	1.3939	2.1558	3.8775	1.0844	3.3997	2.1511
C7	4.8340	3.7212	2.4116	2.7937	1.3900	2.4167		1.3939	3.8775	2.1558	3.3997	1.0844	2.1511
C8	5.3755	4.2144	2.7820	2.4131	2.4131	1.3939	1.3939		3.4000	3.4000	2.1534	2.1534	1.0847
H9	3.4830	2.6673	2.1541	1.0838	3.4088	2.1558	3.8775	3.4000		4.2982	2.4810	4.9619	4.2956
H10	3.4830	2.6673	2.1541	3.4088	1.0838	3.8775	2.1558	3.4000	4.2982		4.9619	2.4810	4.2956
H11	5.6464	4.5939	3.3944	2.1448	3.8781	1.0844	3.3997	2.1534	2.4810	4.9619		4.2959	2.4793
H12	5.6464	4.5939	3.3944	3.8781	2.1448	3.3997	1.0844	2.1534	4.9619	2.4810	4.2959		2.4793
H13	6.4602	5.2992	3.8667	3.3945	3.3945	2.1511	2.1511	1.0847	4.2956	4.2956	2.4793	2.4793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.843
C2	C3	C5	119.843	C3	C4	C6	119.566
C3	C4	H9	119.677	C3	C5	C7	119.566
C3	C5	H10	119.677	C4	C3	C5	120.313
C4	C6	C8	120.182	C4	C6	H11	119.671
C5	C7	C8	120.182	C5	C7	H12	119.671
C6	C4	H9	120.757	C6	C8	C7	120.191
C6	C8	H13	119.904	C7	C5	H10	120.757
C7	C8	H13	119.904	C8	C6	H11	120.148
C8	C7	H12	120.148

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.447
2	C	-0.769
3	C	0.937
4	C	-0.213
5	C	-0.213
6	C	-0.015
7	C	-0.015
8	C	-0.148
9	H	0.184
10	H	0.184
11	H	0.173
12	H	0.173
13	H	0.171

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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