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	hartrees
Energy at 0K	-321.373400
Energy at 298.15K	-321.378354
Nuclear repulsion energy	296.941031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3057	6.85
2	A₁	3205	3038	3.92
3	A₁	3192	3026	0.38
4	A₁	2140	2028	2.46
5	A₁	1609	1525	0.30
6	A₁	1538	1458	12.85
7	A₁	1252	1186	0.08
8	A₁	1213	1150	0.36
9	A₁	1058	1003	2.88
10	A₁	1019	966	0.06
11	A₁	774	734	1.00
12	A₁	474	449	0.01
13	A₂	930	882	0.00
14	A₂	835	792	0.00
15	A₂	409	388	0.00
16	B₁	938	889	0.16
17	B₁	886	839	1.16
18	B₁	753	714	68.31
19	B₁	682	646	23.12
20	B₁	593	562	19.37
21	B₁	394	374	0.02
22	B₁	149	142	0.73
23	B₂	3214	3047	11.15
24	B₂	3197	3031	0.03
25	B₂	1580	1498	4.69
26	B₂	1493	1416	6.26
27	B₂	1396	1323	0.27
28	B₂	1309	1241	0.83
29	B₂	1244	1179	0.01
30	B₂	1107	1049	2.36
31	B₂	660	626	0.11
32	B₂	593	562	0.00
33	B₂	182	173	2.86

Atom	y (Å)	z (Å)
N1	0.000	3.244
C2	0.000	2.054
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	2.159	-2.037
H12	-2.159	-2.037
H13	0.000	-3.287

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1900	2.6306	3.5537	3.5537	4.8940	4.8940	5.4451	3.5277	3.5277	5.7055	5.7055	6.5314
C2	1.1900		1.4406	2.4706	2.4706	3.7531	3.7531	4.2550	2.6880	2.6880	4.6260	4.6260	5.3414
C3	2.6306	1.4406		1.4122	1.4122	2.4356	2.4356	2.8145	2.1673	2.1673	3.4187	3.4187	3.9008
C4	3.5537	2.4706	1.4122		2.4462	1.4037	2.8152	2.4375	1.0871	3.4288	2.1581	3.9015	3.4210
C5	3.5537	2.4706	1.4122	2.4462		2.8152	1.4037	2.4375	3.4288	1.0871	3.9015	2.1581	3.4210
C6	4.8940	3.7531	2.4356	1.4037	2.8152		2.4343	1.4065	2.1688	3.9022	1.0864	3.4196	2.1656
C7	4.8940	3.7531	2.4356	2.8152	1.4037	2.4343		1.4065	3.9022	2.1688	3.4196	1.0864	2.1656
C8	5.4451	4.2550	2.8145	2.4375	2.4375	1.4065	1.4065		3.4253	3.4253	2.1656	2.1656	1.0864
H9	3.5277	2.6880	2.1673	1.0871	3.4288	2.1688	3.9022	3.4253		4.3231	2.4932	4.9886	4.3228
H10	3.5277	2.6880	2.1673	3.4288	1.0871	3.9022	2.1688	3.4253	4.3231		4.9886	2.4932	4.3228
H11	5.7055	4.6260	3.4187	2.1581	3.9015	1.0864	3.4196	2.1656	2.4932	4.9886		4.3187	2.4953
H12	5.7055	4.6260	3.4187	3.9015	2.1581	3.4196	1.0864	2.1656	4.9886	2.4932	4.3187		2.4953
H13	6.5314	5.3414	3.9008	3.4210	3.4210	2.1656	2.1656	1.0864	4.3228	4.3228	2.4953	2.4953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.994
C2	C3	C5	119.994	C3	C4	C6	119.752
C3	C4	H9	119.691	C3	C5	C7	119.752
C3	C5	H10	119.691	C4	C3	C5	120.011
C4	C6	C8	120.317	C4	C6	H11	119.613
C5	C7	C8	120.317	C5	C7	H12	119.613
C6	C4	H9	120.558	C6	C8	C7	119.852
C6	C8	H13	120.074	C7	C5	H10	120.558
C7	C8	H13	120.074	C8	C6	H11	120.071
C8	C7	H12	120.071

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

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

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