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	hartrees
Energy at 0K	-323.031446
Energy at 298.15K	-323.036097
Nuclear repulsion energy	292.915827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3097	13.78
2	A₁	3193	3076	15.48
3	A₁	3172	3055	0.20
4	A₁	2048	1972	1.71
5	A₁	1610	1551	1.12
6	A₁	1504	1448	11.92
7	A₁	1225	1180	0.04
8	A₁	1194	1150	0.36
9	A₁	1036	998	5.49
10	A₁	996	959	0.09
11	A₁	750	723	1.41
12	A₁	456	439	0.02
13	A₂	894	861	0.00
14	A₂	817	786	0.00
15	A₂	392	378	0.00
16	B₁	900	867	0.72
17	B₁	862	830	5.07
18	B₁	733	706	97.72
19	B₁	652	628	21.99
20	B₁	536	516	17.77
21	B₁	357	344	0.13
22	B₁	140	135	0.88
23	B₂	3204	3085	30.60
24	B₂	3181	3063	0.88
25	B₂	1585	1526	4.57
26	B₂	1461	1407	5.14
27	B₂	1374	1323	0.40
28	B₂	1348	1298	0.51
29	B₂	1204	1160	0.01
30	B₂	1091	1050	5.98
31	B₂	633	610	0.12
32	B₂	538	518	0.06
33	B₂	160	154	3.16

Atom	y (Å)	z (Å)
N1	0.000	3.295
C2	0.000	2.080
C3	0.000	0.618
C4	1.241	-0.094
C5	-1.241	-0.094
C6	1.234	-1.517
C7	-1.234	-1.517
C8	0.000	-2.231
H9	2.184	0.460
H10	-2.184	0.460
H11	2.183	-2.062
H12	-2.183	-2.062
H13	0.000	-3.325

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.2151	2.6771	3.6093	3.6093	4.9675	4.9675	5.5262	3.5792	3.5792	5.7847	5.7847	6.6204
C2	1.2151		1.4620	2.5035	2.5035	3.8026	3.8026	4.3112	2.7197	2.7197	4.6819	4.6819	5.4053
C3	2.6771	1.4620		1.4310	1.4310	2.4658	2.4658	2.8492	2.1900	2.1900	3.4565	3.4565	3.9433
C4	3.6093	2.5035	1.4310		2.4824	1.4226	2.8550	2.4713	1.0937	3.4700	2.1815	3.9492	3.4614
C5	3.6093	2.5035	1.4310	2.4824		2.8550	1.4226	2.4713	3.4700	1.0937	3.9492	2.1815	3.4614
C6	4.9675	3.8026	2.4658	1.4226	2.8550		2.4685	1.4261	2.1929	3.9487	1.0942	3.4603	2.1896
C7	4.9675	3.8026	2.4658	2.8550	1.4226	2.4685		1.4261	3.9487	2.1929	3.4603	1.0942	2.1896
C8	5.5262	4.3112	2.8492	2.4713	2.4713	1.4261	1.4261		3.4658	3.4658	2.1894	2.1894	1.0942
H9	3.5792	2.7197	2.1900	1.0937	3.4700	2.1929	3.9487	3.4658		4.3686	2.5216	5.0429	4.3701
H10	3.5792	2.7197	2.1900	3.4700	1.0937	3.9487	2.1929	3.4658	4.3686		5.0429	2.5216	4.3701
H11	5.7847	4.6819	3.4565	2.1815	3.9492	1.0942	3.4603	2.1894	2.5216	5.0429		4.3657	2.5221
H12	5.7847	4.6819	3.4565	3.9492	2.1815	3.4603	1.0942	2.1894	5.0429	2.5216	4.3657		2.5221
H13	6.6204	5.4053	3.9433	3.4614	3.4614	2.1896	2.1896	1.0942	4.3701	4.3701	2.5221	2.5221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.847
C2	C3	C5	119.847	C3	C4	C6	119.567
C3	C4	H9	119.731	C3	C5	C7	119.567
C3	C5	H10	119.731	C4	C3	C5	120.307
C4	C6	C8	120.346	C4	C6	H11	119.609
C5	C7	C8	120.346	C5	C7	H12	119.609
C6	C4	H9	120.703	C6	C8	C7	119.867
C6	C8	H13	120.066	C7	C5	H10	120.703
C7	C8	H13	120.066	C8	C6	H11	120.045
C8	C7	H12	120.045

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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