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	hartrees
Energy at 0K	-323.515896
Energy at 298.15K	-323.520687
Nuclear repulsion energy	296.833357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3097	4.18
2	A₁	3239	3085	4.95
3	A₁	3222	3069	0.01
4	A₁	2177	2074	0.35
5	A₁	1656	1578	0.38
6	A₁	1518	1446	9.50
7	A₁	1223	1165	0.45
8	A₁	1193	1136	0.09
9	A₁	1049	999	3.15
10	A₁	1008	960	0.74
11	A₁	766	730	1.08
12	A₁	457	436	0.00
13	A₂	959	913	0.00
14	A₂	852	812	0.00
15	A₂	397	378	0.00
16	B₁	965	919	0.00
17	B₁	911	867	1.78
18	B₁	751	715	60.68
19	B₁	645	615	7.57
20	B₁	540	514	11.70
21	B₁	370	352	0.52
22	B₁	141	134	1.27
23	B₂	3247	3093	6.88
24	B₂	3231	3078	1.82
25	B₂	1631	1554	2.74
26	B₂	1485	1414	4.81
27	B₂	1457	1388	1.53
28	B₂	1327	1264	0.02
29	B₂	1176	1121	0.00
30	B₂	1099	1047	3.91
31	B₂	625	595	0.11
32	B₂	540	514	0.02
33	B₂	158	151	3.42

Atom	y (Å)	z (Å)
N1	0.000	3.242
C2	0.000	2.054
C3	0.000	0.609
C4	1.225	-0.092
C5	-1.225	-0.092
C6	1.217	-1.495
C7	-1.217	-1.495
C8	0.000	-2.198
H9	2.167	0.464
H10	-2.167	0.464
H11	2.166	-2.041
H12	-2.166	-2.041
H13	0.000	-3.293

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1881	2.6328	3.5522	3.5522	4.8911	4.8911	5.4403	3.5231	3.5231	5.7098	5.7098	6.5351
C2	1.1881		1.4447	2.4712	2.4712	3.7521	3.7521	4.2522	2.6876	2.6876	4.6326	4.6326	5.3470
C3	2.6328	1.4447		1.4116	1.4116	2.4311	2.4311	2.8075	2.1719	2.1719	3.4229	3.4229	3.9023
C4	3.5522	2.4712	1.4116		2.4499	1.4029	2.8166	2.4364	1.0942	3.4374	2.1641	3.9113	3.4272
C5	3.5522	2.4712	1.4116	2.4499		2.8166	1.4029	2.4364	3.4374	1.0942	3.9113	2.1641	3.4272
C6	4.8911	3.7521	2.4311	1.4029	2.8166		2.4349	1.4059	2.1774	3.9108	1.0947	3.4275	2.1713
C7	4.8911	3.7521	2.4311	2.8166	1.4029	2.4349		1.4059	3.9108	2.1774	3.4275	1.0947	2.1713
C8	5.4403	4.2522	2.8075	2.4364	2.4364	1.4059	1.4059		3.4330	3.4330	2.1721	2.1721	1.0948
H9	3.5231	2.6876	2.1719	1.0942	3.4374	2.1774	3.9108	3.4330		4.3341	2.5052	5.0054	4.3375
H10	3.5231	2.6876	2.1719	3.4374	1.0942	3.9108	2.1774	3.4330	4.3341		5.0054	2.5052	4.3375
H11	5.7098	4.6326	3.4229	2.1641	3.9113	1.0947	3.4275	2.1721	2.5052	5.0054		4.3327	2.5022
H12	5.7098	4.6326	3.4229	3.9113	2.1641	3.4275	1.0947	2.1721	5.0054	2.5052	4.3327		2.5022
H13	6.5351	5.3470	3.9023	3.4272	3.4272	2.1713	2.1713	1.0948	4.3375	4.3375	2.5022	2.5022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.798
C2	C3	C5	119.798	C3	C4	C6	119.491
C3	C4	H9	119.630	C3	C5	C7	119.491
C3	C5	H10	119.630	C4	C3	C5	120.404
C4	C6	C8	120.318	C4	C6	H11	119.598
C5	C7	C8	120.318	C5	C7	H12	119.598
C6	C4	H9	120.879	C6	C8	C7	119.979
C6	C8	H13	120.010	C7	C5	H10	120.879
C7	C8	H13	120.010	C8	C6	H11	120.084
C8	C7	H12	120.084

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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