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	hartrees
Energy at 0K	-323.636091
Energy at 298.15K
HF Energy	-322.528031
Nuclear repulsion energy	299.621159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3082	4.51
2	A₁	3240	3071	5.10
3	A₁	3224	3056	0.01
4	A₁	2200	2085	0.11
5	A₁	1651	1565	0.39
6	A₁	1530	1451	9.42
7	A₁	1227	1163	0.44
8	A₁	1215	1151	0.20
9	A₁	1054	999	3.58
10	A₁	1014	962	0.43
11	A₁	772	732	0.97
12	A₁	463	439	0.00
13	A₂	748	709	0.00
14	A₂	652	618	0.00
15	A₂	37	35	0.00
16	B₁	799	757	2.57
17	B₁	704	667	7.76
18	B₁	646	613	91.25
19	B₁	395	375	2.72
20	B₁	127	120	0.69
21	B₁	130i	123i	1.80
22	B₁	1550i	1469i	0.66
23	B₂	3247	3078	7.48
24	B₂	3232	3064	1.82
25	B₂	1625	1540	3.10
26	B₂	1486	1408	5.68
27	B₂	1431	1357	0.15
28	B₂	1352	1282	0.01
29	B₂	1199	1136	0.00
30	B₂	1110	1052	3.72
31	B₂	636	603	0.13
32	B₂	549	520	0.04
33	B₂	159	151	3.87

Atom	y (Å)	z (Å)
N1	0.000	3.208
C2	0.000	2.035
C3	0.000	0.604
C4	1.216	-0.090
C5	-1.216	-0.090
C6	1.207	-1.481
C7	-1.207	-1.481
C8	0.000	-2.177
H9	2.148	0.460
H10	-2.148	0.460
H11	2.146	-2.021
H12	-2.146	-2.021
H13	0.000	-3.260

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1730	2.6044	3.5152	3.5152	4.8418	4.8418	5.3854	3.4878	3.4878	5.6527	5.6527	6.4683
C2	1.1730		1.4314	2.4485	2.4485	3.7174	3.7174	4.2124	2.6635	2.6635	4.5891	4.5891	5.2953
C3	2.6044	1.4314		1.3999	1.3999	2.4089	2.4089	2.7810	2.1529	2.1529	3.3905	3.3905	3.8639
C4	3.5152	2.4485	1.3999		2.4317	1.3906	2.7940	2.4155	1.0826	3.4087	2.1435	3.8768	3.3952
C5	3.5152	2.4485	1.3999	2.4317		2.7940	1.3906	2.4155	3.4087	1.0826	3.8768	2.1435	3.3952
C6	4.8418	3.7174	2.4089	1.3906	2.7940		2.4149	1.3940	2.1569	3.8765	1.0828	3.3963	2.1504
C7	4.8418	3.7174	2.4089	2.7940	1.3906	2.4149		1.3940	3.8765	2.1569	3.3963	1.0828	2.1504
C8	5.3854	4.2124	2.7810	2.4155	2.4155	1.3940	1.3940		3.4017	3.4017	2.1511	2.1511	1.0828
H9	3.4878	2.6635	2.1529	1.0826	3.4087	2.1569	3.8765	3.4017		4.2963	2.4819	4.9593	4.2961
H10	3.4878	2.6635	2.1529	3.4087	1.0826	3.8765	2.1569	3.4017	4.2963		4.9593	2.4819	4.2961
H11	5.6527	4.5891	3.3905	2.1435	3.8768	1.0828	3.3963	2.1511	2.4819	4.9593		4.2910	2.4773
H12	5.6527	4.5891	3.3905	3.8768	2.1435	3.3963	1.0828	2.1511	4.9593	2.4819	4.2910		2.4773
H13	6.4683	5.2953	3.8639	3.3952	3.3952	2.1504	2.1504	1.0828	4.2961	4.2961	2.4773	2.4773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.712
C2	C3	C5	119.712	C3	C4	C6	119.365
C3	C4	H9	119.729	C3	C5	C7	119.365
C3	C5	H10	119.729	C4	C3	C5	120.576
C4	C6	C8	120.328	C4	C6	H11	119.621
C5	C7	C8	120.328	C5	C7	H12	119.621
C6	C4	H9	120.906	C6	C8	C7	120.036
C6	C8	H13	119.982	C7	C5	H10	120.906
C7	C8	H13	119.982	C8	C6	H11	120.051
C8	C7	H12	120.051

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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