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	hartrees
Energy at 0K	-50.869122
Energy at 298.15K	-50.874576
Nuclear repulsion energy	146.939562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3377	3082	9.76
2	A₁	3359	3065	22.49
3	A₁	3336	3044	0.00
4	A₁	2472	2255	57.94
5	A₁	1776	1621	0.19
6	A₁	1639	1495	23.15
7	A₁	1303	1189	1.50
8	A₁	1291	1178	0.03
9	A₁	1115	1018	4.49
10	A₁	1076	982	0.20
11	A₁	811	740	4.90
12	A₁	494	451	0.43
13	A₂	1130	1031	0.00
14	A₂	979	893	0.00
15	A₂	454	414	0.00
16	B₁	1139	1039	0.04
17	B₁	1077	983	7.91
18	B₁	875	798	84.35
19	B₁	767	700	38.98
20	B₁	630	575	16.70
21	B₁	429	392	0.37
22	B₁	163	148	1.76
23	B₂	3370	3075	28.70
24	B₂	3349	3056	3.92
25	B₂	1746	1593	0.85
26	B₂	1585	1447	10.73
27	B₂	1469	1340	0.51
28	B₂	1344	1227	5.55
29	B₂	1255	1145	5.94
30	B₂	1176	1074	3.55
31	B₂	686	626	0.14
32	B₂	617	563	0.01
33	B₂	186	170	4.81

Atom	y (Å)	z (Å)
N1	0.000	3.214
C2	0.000	2.058
C3	0.000	0.608
C4	1.219	-0.091
C5	-1.219	-0.091
C6	1.215	-1.489
C7	-1.215	-1.489
C8	0.000	-2.188
H9	2.146	0.451
H10	-2.146	0.451
H11	2.146	-2.024
H12	-2.146	-2.024
H13	0.000	-3.263

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1561	2.6068	3.5226	3.5226	4.8578	4.8578	5.4025	3.4982	3.4982	5.6610	5.6610	6.4769
C2	1.1561		1.4507	2.4705	2.4705	3.7496	3.7496	4.2464	2.6806	2.6806	4.6121	4.6121	5.3208
C3	2.6068	1.4507		1.4046	1.4046	2.4232	2.4232	2.7957	2.1512	2.1512	3.3958	3.3958	3.8701
C4	3.5226	2.4705	1.4046		2.4376	1.3984	2.8069	2.4259	1.0736	3.4077	2.1443	3.8808	3.3980
C5	3.5226	2.4705	1.4046	2.4376		2.8069	1.3984	2.4259	3.4077	1.0736	3.8808	2.1443	3.3980
C6	4.8578	3.7496	2.4232	1.3984	2.8069		2.4299	1.4017	2.1520	3.8805	1.0739	3.4034	2.1498
C7	4.8578	3.7496	2.4232	2.8069	1.3984	2.4299		1.4017	3.8805	2.1520	3.4034	1.0739	2.1498
C8	5.4025	4.2464	2.7957	2.4259	2.4259	1.4017	1.4017		3.4015	3.4015	2.1523	2.1523	1.0744
H9	3.4982	2.6806	2.1512	1.0736	3.4077	2.1520	3.8805	3.4015		4.2910	2.4754	4.9544	4.2891
H10	3.4982	2.6806	2.1512	3.4077	1.0736	3.8805	2.1520	3.4015	4.2910		4.9544	2.4754	4.2891
H11	5.6610	4.6121	3.3958	2.1443	3.8808	1.0739	3.4034	2.1523	2.4754	4.9544		4.2922	2.4778
H12	5.6610	4.6121	3.3958	3.8808	2.1443	3.4034	1.0739	2.1523	4.9544	2.4754	4.2922		2.4778
H13	6.4769	5.3208	3.8701	3.3980	3.3980	2.1498	2.1498	1.0744	4.2891	4.2891	2.4778	2.4778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.807
C2	C3	C5	119.807	C3	C4	C6	119.650
C3	C4	H9	119.873	C3	C5	C7	119.650
C3	C5	H10	119.873	C4	C3	C5	120.386
C4	C6	C8	120.073	C4	C6	H11	119.728
C5	C7	C8	120.073	C5	C7	H12	119.728
C6	C4	H9	120.477	C6	C8	C7	120.168
C6	C8	H13	119.916	C7	C5	H10	120.477
C7	C8	H13	119.916	C8	C6	H11	120.199
C8	C7	H12	120.199

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

using model chemistry: HF/CEP-121G

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	0.172
2	C	-0.621
3	C	0.374
4	C	-0.230
5	C	-0.230
6	C	-0.176
7	C	-0.176
8	C	-0.162
9	H	0.240
10	H	0.240
11	H	0.190
12	H	0.190
13	H	0.190

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G

States and conformations

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