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	hartrees
Energy at 0K	-322.911917
Energy at 298.15K	-322.916976
Nuclear repulsion energy	298.688229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3303	3098	9.14
2	A₁	3283	3079	12.24
3	A₁	3266	3063	0.07
4	A₁	2410	2260	22.30
5	A₁	1735	1627	0.09
6	A₁	1607	1507	16.27
7	A₁	1283	1203	0.56
8	A₁	1274	1194	0.26
9	A₁	1102	1034	3.39
10	A₁	1071	1005	0.02
11	A₁	807	757	2.94
12	A₁	490	460	0.12
13	A₂	991	930	0.00
14	A₂	891	835	0.00
15	A₂	423	396	0.00
16	B₁	991	929	0.40
17	B₁	949	890	1.77
18	B₁	786	737	89.61
19	B₁	681	639	12.03
20	B₁	563	528	11.34
21	B₁	382	358	1.13
22	B₁	148	139	2.14
23	B₂	3293	3088	20.65
24	B₂	3275	3071	0.91
25	B₂	1703	1597	1.70
26	B₂	1558	1461	8.40
27	B₂	1437	1348	0.19
28	B₂	1332	1249	3.66
29	B₂	1254	1176	1.60
30	B₂	1162	1090	2.79
31	B₂	676	634	0.09
32	B₂	584	548	0.01
33	B₂	175	164	4.73

Atom	y (Å)	z (Å)
N1	0.000	3.218
C2	0.000	2.052
C3	0.000	0.608
C4	1.217	-0.092
C5	-1.217	-0.092
C6	1.212	-1.488
C7	-1.212	-1.488
C8	0.000	-2.186
H9	2.152	0.455
H10	-2.152	0.455
H11	2.151	-2.028
H12	-2.151	-2.028
H13	0.000	-3.269

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1663	2.6101	3.5264	3.5264	4.8593	4.8593	5.4040	3.5022	3.5022	5.6694	5.6694	6.4868
C2	1.1663		1.4437	2.4649	2.4649	3.7412	3.7412	4.2377	2.6797	2.6797	4.6115	4.6115	5.3205
C3	2.6101	1.4437		1.4040	1.4040	2.4211	2.4211	2.7940	2.1575	2.1575	3.4017	3.4017	3.8768
C4	3.5264	2.4649	1.4040		2.4346	1.3960	2.8023	2.4225	1.0828	3.4134	2.1492	3.8847	3.4024
C5	3.5264	2.4649	1.4040	2.4346		2.8023	1.3960	2.4225	3.4134	1.0828	3.8847	2.1492	3.4024
C6	4.8593	3.7412	2.4211	1.3960	2.8023		2.4250	1.3993	2.1579	3.8851	1.0824	3.4062	2.1547
C7	4.8593	3.7412	2.4211	2.8023	1.3960	2.4250		1.3993	3.8851	2.1579	3.4062	1.0824	2.1547
C8	5.4040	4.2377	2.7940	2.4225	2.4225	1.3993	1.3993		3.4068	3.4068	2.1564	2.1564	1.0828
H9	3.5022	2.6797	2.1575	1.0828	3.4134	2.1579	3.8851	3.4068		4.3041	2.4826	4.9675	4.3009
H10	3.5022	2.6797	2.1575	3.4134	1.0828	3.8851	2.1579	3.4068	4.3041		4.9675	2.4826	4.3009
H11	5.6694	4.6115	3.4017	2.1492	3.8847	1.0824	3.4062	2.1564	2.4826	4.9675		4.3012	2.4831
H12	5.6694	4.6115	3.4017	3.8847	2.1492	3.4062	1.0824	2.1564	4.9675	2.4826	4.3012		2.4831
H13	6.4868	5.3205	3.8768	3.4024	3.4024	2.1547	2.1547	1.0828	4.3009	4.3009	2.4831	2.4831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.885
C2	C3	C5	119.885	C3	C4	C6	119.686
C3	C4	H9	119.797	C3	C5	C7	119.686
C3	C5	H10	119.797	C4	C3	C5	120.230
C4	C6	C8	120.142	C4	C6	H11	119.727
C5	C7	C8	120.142	C5	C7	H12	119.727
C6	C4	H9	120.516	C6	C8	C7	120.114
C6	C8	H13	119.943	C7	C5	H10	120.516
C7	C8	H13	119.943	C8	C6	H11	120.132
C8	C7	H12	120.132

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

using model chemistry: CISD/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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All results from a given calculation for C6H5CN (phenyl cyanide)

using model chemistry: CISD/6-31G

States and conformations

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