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	hartrees
Energy at 0K	-321.359827
Energy at 298.15K	-321.364778
Nuclear repulsion energy	296.889548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3068	6.90
2	A₁	3204	3048	3.95
3	A₁	3192	3036	0.38
4	A₁	2139	2035	2.46
5	A₁	1608	1530	0.30
6	A₁	1537	1462	12.82
7	A₁	1251	1190	0.08
8	A₁	1213	1154	0.35
9	A₁	1058	1006	2.87
10	A₁	1019	969	0.07
11	A₁	774	736	1.00
12	A₁	474	450	0.01
13	A₂	929	884	0.00
14	A₂	834	793	0.00
15	A₂	409	389	0.00
16	B₁	937	892	0.16
17	B₁	884	841	1.13
18	B₁	752	715	68.40
19	B₁	681	648	22.90
20	B₁	593	564	19.57
21	B₁	394	375	0.02
22	B₁	149	142	0.73
23	B₂	3214	3057	11.24
24	B₂	3196	3041	0.03
25	B₂	1580	1503	4.69
26	B₂	1493	1420	6.24
27	B₂	1396	1328	0.27
28	B₂	1309	1245	0.83
29	B₂	1244	1183	0.01
30	B₂	1106	1052	2.36
31	B₂	660	628	0.11
32	B₂	593	565	0.00
33	B₂	182	173	2.86

Atom	y (Å)	z (Å)
N1	0.000	3.245
C2	0.000	2.055
C3	0.000	0.614
C4	1.223	-0.092
C5	-1.223	-0.092
C6	1.217	-1.496
C7	-1.217	-1.496
C8	0.000	-2.201
H9	2.162	0.456
H10	-2.162	0.456
H11	2.160	-2.037
H12	-2.160	-2.037
H13	0.000	-3.288

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1901	2.6310	3.5543	3.5543	4.8948	4.8948	5.4459	3.5283	3.5283	5.7064	5.7064	6.5324
C2	1.1901		1.4409	2.4711	2.4711	3.7538	3.7538	4.2558	2.6886	2.6886	4.6267	4.6267	5.3423
C3	2.6310	1.4409		1.4125	1.4125	2.4360	2.4360	2.8149	2.1677	2.1677	3.4193	3.4193	3.9014
C4	3.5543	2.4711	1.4125		2.4468	1.4039	2.8157	2.4380	1.0872	3.4295	2.1584	3.9022	3.4215
C5	3.5543	2.4711	1.4125	2.4468		2.8157	1.4039	2.4380	3.4295	1.0872	3.9022	2.1584	3.4215
C6	4.8948	3.7538	2.4360	1.4039	2.8157		2.4348	1.4067	2.1691	3.9029	1.0865	3.4201	2.1659
C7	4.8948	3.7538	2.4360	2.8157	1.4039	2.4348		1.4067	3.9029	2.1691	3.4201	1.0865	2.1659
C8	5.4459	4.2558	2.8149	2.4380	2.4380	1.4067	1.4067		3.4259	3.4259	2.1659	2.1659	1.0865
H9	3.5283	2.6886	2.1677	1.0872	3.4295	2.1691	3.9029	3.4259		4.3239	2.4935	4.9894	4.3234
H10	3.5283	2.6886	2.1677	3.4295	1.0872	3.9029	2.1691	3.4259	4.3239		4.9894	2.4935	4.3234
H11	5.7064	4.6267	3.4193	2.1584	3.9022	1.0865	3.4201	2.1659	2.4935	4.9894		4.3193	2.4956
H12	5.7064	4.6267	3.4193	3.9022	2.1584	3.4201	1.0865	2.1659	4.9894	2.4935	4.3193		2.4956
H13	6.5324	5.3423	3.9014	3.4215	3.4215	2.1659	2.1659	1.0865	4.3234	4.3234	2.4956	2.4956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.991
C2	C3	C5	119.991	C3	C4	C6	119.746
C3	C4	H9	119.696	C3	C5	C7	119.746
C3	C5	H10	119.696	C4	C3	C5	120.017
C4	C6	C8	120.319	C4	C6	H11	119.612
C5	C7	C8	120.319	C5	C7	H12	119.612
C6	C4	H9	120.558	C6	C8	C7	119.854
C6	C8	H13	120.073	C7	C5	H10	120.558
C7	C8	H13	120.073	C8	C6	H11	120.070
C8	C7	H12	120.070

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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