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	hartrees
Energy at 0K	-321.239962
Energy at 298.15K	-321.245260
Nuclear repulsion energy	299.907794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3110	5.35
2	A₁	3284	3091	6.38
3	A₁	3269	3077	0.08
4	A₁	2448	2305	8.70
5	A₁	1704	1604	0.04
6	A₁	1604	1510	17.32
7	A₁	1289	1213	0.60
8	A₁	1266	1191	0.14
9	A₁	1099	1034	2.68
10	A₁	1067	1004	0.11
11	A₁	808	760	2.48
12	A₁	493	464	0.12
13	A₂	1031	970	0.00
14	A₂	908	854	0.00
15	A₂	432	407	0.00
16	B₁	1040	979	0.08
17	B₁	983	925	3.07
18	B₁	824	776	48.82
19	B₁	737	694	47.26
20	B₁	637	600	21.87
21	B₁	422	398	0.02
22	B₁	159	149	1.00
23	B₂	3293	3100	10.57
24	B₂	3277	3084	0.58
25	B₂	1672	1574	2.37
26	B₂	1556	1464	9.47
27	B₂	1445	1360	0.34
28	B₂	1309	1232	1.04
29	B₂	1222	1150	3.83
30	B₂	1153	1085	2.32
31	B₂	687	647	0.12
32	B₂	626	590	0.02
33	B₂	192	181	3.72

Atom	y (Å)	z (Å)
N1	0.000	3.201
C2	0.000	2.044
C3	0.000	0.607
C4	1.213	-0.090
C5	-1.213	-0.090
C6	1.208	-1.482
C7	-1.208	-1.482
C8	0.000	-2.178
H9	2.144	0.456
H10	-2.144	0.456
H11	2.144	-2.020
H12	-2.144	-2.020
H13	0.000	-3.258

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1568	2.5936	3.5074	3.5074	4.8358	4.8358	5.3790	3.4832	3.4832	5.6438	5.6438	6.4589
C2	1.1568		1.4368	2.4547	2.4547	3.7269	3.7269	4.2222	2.6684	2.6684	4.5948	4.5948	5.3021
C3	2.5936	1.4368		1.3988	1.3988	2.4129	2.4129	2.7853	2.1496	2.1496	3.3909	3.3909	3.8653
C4	3.5074	2.4547	1.3988		2.4251	1.3914	2.7919	2.4144	1.0800	3.4010	2.1426	3.8716	3.3920
C5	3.5074	2.4547	1.3988	2.4251		2.7919	1.3914	2.4144	3.4010	1.0800	3.8716	2.1426	3.3920
C6	4.8358	3.7269	2.4129	1.3914	2.7919		2.4159	1.3944	2.1519	3.8719	1.0797	3.3948	2.1483
C7	4.8358	3.7269	2.4129	2.7919	1.3914	2.4159		1.3944	3.8719	2.1519	3.3948	1.0797	2.1483
C8	5.3790	4.2222	2.7853	2.4144	2.4144	1.3944	1.3944		3.3965	3.3965	2.1497	2.1497	1.0800
H9	3.4832	2.6684	2.1496	1.0800	3.4010	2.1519	3.8719	3.3965		4.2886	2.4758	4.9516	4.2886
H10	3.4832	2.6684	2.1496	3.4010	1.0800	3.8719	2.1519	3.3965	4.2886		4.9516	2.4758	4.2886
H11	5.6438	4.5948	3.3909	2.1426	3.8716	1.0797	3.3948	2.1497	2.4758	4.9516		4.2878	2.4758
H12	5.6438	4.5948	3.3909	3.8716	2.1426	3.3948	1.0797	2.1497	4.9516	2.4758	4.2878		2.4758
H13	6.4589	5.3021	3.8653	3.3920	3.3920	2.1483	2.1483	1.0800	4.2886	4.2886	2.4758	2.4758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.907
C2	C3	C5	119.907	C3	C4	C6	119.717
C3	C4	H9	119.717	C3	C5	C7	119.717
C3	C5	H10	119.717	C4	C3	C5	120.187
C4	C6	C8	120.157	C4	C6	H11	119.714
C5	C7	C8	120.157	C5	C7	H12	119.714
C6	C4	H9	120.566	C6	C8	C7	120.065
C6	C8	H13	119.968	C7	C5	H10	120.566
C7	C8	H13	119.968	C8	C6	H11	120.129
C8	C7	H12	120.129

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

using model chemistry: CISD/3-21G

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: CISD/3-21G

States and conformations

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