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	hartrees
Energy at 0K	-323.752285
Energy at 298.15K	-323.757290
Nuclear repulsion energy	300.401336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3076	2.63
2	A₁	3260	3064	2.22
3	A₁	3244	3049	0.00
4	A₁	2228	2094	0.37
5	A₁	1655	1555	0.10
6	A₁	1526	1434	10.72
7	A₁	1235	1161	0.76
8	A₁	1213	1140	0.30
9	A₁	1056	992	2.47
10	A₁	1010	950	0.85
11	A₁	771	725	0.93
12	A₁	458	431	0.03
13	A₂	966	908	0.00
14	A₂	873	820	0.00
15	A₂	412	387	0.00
16	B₁	996	936	0.16
17	B₁	941	885	2.91
18	B₁	796	748	30.54
19	B₁	719	675	25.10
20	B₁	610	573	17.97
21	B₁	402	378	0.51
22	B₁	153	144	1.81
23	B₂	3268	3071	2.84
24	B₂	3253	3058	1.33
25	B₂	1629	1531	2.46
26	B₂	1487	1397	6.82
27	B₂	1462	1374	1.57
28	B₂	1340	1259	0.09
29	B₂	1196	1124	0.00
30	B₂	1109	1042	3.00
31	B₂	629	591	0.23
32	B₂	566	532	0.27
33	B₂	169	159	4.49

Atom	y (Å)	z (Å)
N1	0.000	3.199
C2	0.000	2.028
C3	0.000	0.604
C4	1.212	-0.090
C5	-1.212	-0.090
C6	1.205	-1.477
C7	-1.205	-1.477
C8	0.000	-2.172
H9	2.142	0.462
H10	-2.142	0.462
H11	2.143	-2.016
H12	-2.143	-2.016
H13	0.000	-3.254

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1714	2.5952	3.5049	3.5049	4.8287	4.8287	5.3709	3.4752	3.4752	5.6381	5.6381	6.4529
C2	1.1714		1.4238	2.4395	2.4395	3.7059	3.7059	4.1995	2.6529	2.6529	4.5763	4.5763	5.2815
C3	2.5952	1.4238		1.3960	1.3960	2.4044	2.4044	2.7757	2.1464	2.1464	3.3845	3.3845	3.8577
C4	3.5049	2.4395	1.3960		2.4230	1.3872	2.7861	2.4089	1.0817	3.3984	2.1395	3.8679	3.3881
C5	3.5049	2.4395	1.3960	2.4230		2.7861	1.3872	2.4089	3.3984	1.0817	3.8679	2.1395	3.3881
C6	4.8287	3.7059	2.4044	1.3872	2.7861		2.4093	1.3907	2.1537	3.8677	1.0818	3.3905	2.1468
C7	4.8287	3.7059	2.4044	2.7861	1.3872	2.4093		1.3907	3.8677	2.1537	3.3905	1.0818	2.1468
C8	5.3709	4.1995	2.7757	2.4089	2.4089	1.3907	1.3907		3.3949	3.3949	2.1483	2.1483	1.0820
H9	3.4752	2.6529	2.1464	1.0817	3.3984	2.1537	3.8677	3.3949		4.2835	2.4783	4.9495	4.2891
H10	3.4752	2.6529	2.1464	3.3984	1.0817	3.8677	2.1537	3.3949	4.2835		4.9495	2.4783	4.2891
H11	5.6381	4.5763	3.3845	2.1395	3.8679	1.0818	3.3905	2.1483	2.4783	4.9495		4.2853	2.4745
H12	5.6381	4.5763	3.3845	3.8679	2.1395	3.3905	1.0818	2.1483	4.9495	2.4783	4.2853		2.4745
H13	6.4529	5.2815	3.8577	3.3881	3.3881	2.1468	2.1468	1.0820	4.2891	4.2891	2.4745	2.4745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.793
C2	C3	C5	119.793	C3	C4	C6	119.510
C3	C4	H9	119.522	C3	C5	C7	119.510
C3	C5	H10	119.522	C4	C3	C5	120.414
C4	C6	C8	120.260	C4	C6	H11	119.604
C5	C7	C8	120.260	C5	C7	H12	119.604
C6	C4	H9	120.967	C6	C8	C7	120.044
C6	C8	H13	119.978	C7	C5	H10	120.967
C7	C8	H13	119.978	C8	C6	H11	120.136
C8	C7	H12	120.136

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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