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	hartrees
Energy at 0K	-323.489249
Energy at 298.15K	-323.494012
Nuclear repulsion energy	299.321522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3067	4.85
2	A₁	3255	3055	8.63
3	A₁	3239	3040	0.02
4	A₁	2441	2291	13.59
5	A₁	1711	1606	0.02
6	A₁	1575	1478	13.39
7	A₁	1253	1176	0.21
8	A₁	1239	1163	0.70
9	A₁	1078	1012	3.10
10	A₁	1037	973	0.57
11	A₁	787	738	1.98
12	A₁	472	443	0.01
13	A₂	926	869	0.00
14	A₂	850	798	0.00
15	A₂	399	374	0.00
16	B₁	925	868	0.34
17	B₁	896	841	1.03
18	B₁	746	700	79.07
19	B₁	581	546	5.61
20	B₁	529	496	9.41
21	B₁	377	354	1.31
22	B₁	145	136	2.10
23	B₂	3263	3063	9.88
24	B₂	3248	3049	2.61
25	B₂	1684	1580	2.10
26	B₂	1524	1430	8.38
27	B₂	1384	1299	0.27
28	B₂	1319	1238	3.05
29	B₂	1214	1140	0.68
30	B₂	1136	1066	2.73
31	B₂	648	608	0.16
32	B₂	559	525	0.20
33	B₂	165	155	4.79

Atom	y (Å)	z (Å)
N1	0.000	3.207
C2	0.000	2.046
C3	0.000	0.602
C4	1.217	-0.090
C5	-1.217	-0.090
C6	1.210	-1.483
C7	-1.210	-1.483
C8	0.000	-2.179
H9	2.152	0.461
H10	-2.152	0.461
H11	2.151	-2.025
H12	-2.151	-2.025
H13	0.000	-3.265

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1607	2.6050	3.5150	3.5150	4.8435	4.8435	5.3857	3.4885	3.4885	5.6572	5.6572	6.4718
C2	1.1607		1.4443	2.4592	2.4592	3.7309	3.7309	4.2250	2.6727	2.6727	4.6048	4.6048	5.3111
C3	2.6050	1.4443		1.4004	1.4004	2.4107	2.4107	2.7807	2.1566	2.1566	3.3954	3.3954	3.8668
C4	3.5150	2.4592	1.4004		2.4344	1.3925	2.7983	2.4171	1.0855	3.4141	2.1483	3.8841	3.3997
C5	3.5150	2.4592	1.4004	2.4344		2.7983	1.3925	2.4171	3.4141	1.0855	3.8841	2.1483	3.3997
C6	4.8435	3.7309	2.4107	1.3925	2.7983		2.4201	1.3958	2.1604	3.8837	1.0858	3.4041	2.1539
C7	4.8435	3.7309	2.4107	2.7983	1.3925	2.4201		1.3958	3.8837	2.1604	3.4041	1.0858	2.1539
C8	5.3857	4.2250	2.7807	2.4171	2.4171	1.3958	1.3958		3.4060	3.4060	2.1560	2.1560	1.0861
H9	3.4885	2.6727	2.1566	1.0855	3.4141	2.1604	3.8837	3.4060		4.3039	2.4868	4.9695	4.3029
H10	3.4885	2.6727	2.1566	3.4141	1.0855	3.8837	2.1604	3.4060	4.3039		4.9695	2.4868	4.3029
H11	5.6572	4.6048	3.3954	2.1483	3.8841	1.0858	3.4041	2.1560	2.4868	4.9695		4.3011	2.4821
H12	5.6572	4.6048	3.3954	3.8841	2.1483	3.4041	1.0858	2.1560	4.9695	2.4868	4.3011		2.4821
H13	6.4718	5.3111	3.8668	3.3997	3.3997	2.1539	2.1539	1.0861	4.3029	4.3029	2.4821	2.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.635
C2	C3	C5	119.635	C3	C4	C6	119.340
C3	C4	H9	119.810	C3	C5	C7	119.340
C3	C5	H10	119.810	C4	C3	C5	120.729
C4	C6	C8	120.192	C4	C6	H11	119.683
C5	C7	C8	120.192	C5	C7	H12	119.683
C6	C4	H9	120.850	C6	C8	C7	120.205
C6	C8	H13	119.897	C7	C5	H10	120.850
C7	C8	H13	119.897	C8	C6	H11	120.125
C8	C7	H12	120.125

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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