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	hartrees
Energy at 0K	-323.535553
Energy at 298.15K	-323.540361
Nuclear repulsion energy	297.088324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3096	4.12
2	A₁	3245	3084	4.79
3	A₁	3227	3067	0.01
4	A₁	2181	2073	0.31
5	A₁	1660	1577	0.36
6	A₁	1520	1445	9.51
7	A₁	1225	1164	0.48
8	A₁	1194	1135	0.09
9	A₁	1050	998	3.15
10	A₁	1009	959	0.77
11	A₁	767	729	1.07
12	A₁	458	435	0.00
13	A₂	963	915	0.00
14	A₂	855	813	0.00
15	A₂	398	378	0.00
16	B₁	969	921	0.00
17	B₁	914	869	1.83
18	B₁	754	717	60.09
19	B₁	649	617	8.10
20	B₁	542	516	11.74
21	B₁	371	353	0.52
22	B₁	141	134	1.28
23	B₂	3253	3091	6.68
24	B₂	3237	3076	1.79
25	B₂	1634	1553	2.72
26	B₂	1488	1414	4.62
27	B₂	1459	1387	1.77
28	B₂	1328	1262	0.02
29	B₂	1178	1119	0.00
30	B₂	1100	1046	3.96
31	B₂	626	595	0.11
32	B₂	541	514	0.02
33	B₂	159	151	3.43

Atom	y (Å)	z (Å)
N1	0.000	3.239
C2	0.000	2.052
C3	0.000	0.609
C4	1.224	-0.092
C5	-1.224	-0.092
C6	1.216	-1.494
C7	-1.216	-1.494
C8	0.000	-2.196
H9	2.165	0.464
H10	-2.165	0.464
H11	2.165	-2.039
H12	-2.165	-2.039
H13	0.000	-3.290

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1874	2.6304	3.5491	3.5491	4.8869	4.8869	5.4358	3.5200	3.5200	5.7049	5.7049	6.5295
C2	1.1874		1.4431	2.4688	2.4688	3.7486	3.7486	4.2484	2.6850	2.6850	4.6283	4.6283	5.3422
C3	2.6304	1.4431		1.4104	1.4104	2.4292	2.4292	2.8053	2.1699	2.1699	3.4200	3.4200	3.8991
C4	3.5491	2.4688	1.4104		2.4477	1.4017	2.8142	2.4344	1.0932	3.4343	2.1622	3.9079	3.4243
C5	3.5491	2.4688	1.4104	2.4477		2.8142	1.4017	2.4344	3.4343	1.0932	3.9079	2.1622	3.4243
C6	4.8869	3.7486	2.4292	1.4017	2.8142		2.4328	1.4048	2.1755	3.9073	1.0937	3.4246	2.1695
C7	4.8869	3.7486	2.4292	2.8142	1.4017	2.4328		1.4048	3.9073	2.1755	3.4246	1.0937	2.1695
C8	5.4358	4.2484	2.8053	2.4344	2.4344	1.4048	1.4048		3.4301	3.4301	2.1703	2.1703	1.0938
H9	3.5200	2.6850	2.1699	1.0932	3.4343	2.1755	3.9073	3.4301		4.3302	2.5029	5.0010	4.3338
H10	3.5200	2.6850	2.1699	3.4343	1.0932	3.9073	2.1755	3.4301	4.3302		5.0010	2.5029	4.3338
H11	5.7049	4.6283	3.4200	2.1622	3.9079	1.0937	3.4246	2.1703	2.5029	5.0010		4.3291	2.5002
H12	5.7049	4.6283	3.4200	3.9079	2.1622	3.4246	1.0937	2.1703	5.0010	2.5029	4.3291		2.5002
H13	6.5295	5.3422	3.8991	3.4243	3.4243	2.1695	2.1695	1.0938	4.3338	4.3338	2.5002	2.5002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.802
C2	C3	C5	119.802	C3	C4	C6	119.498
C3	C4	H9	119.623	C3	C5	C7	119.498
C3	C5	H10	119.623	C4	C3	C5	120.395
C4	C6	C8	120.317	C4	C6	H11	119.595
C5	C7	C8	120.317	C5	C7	H12	119.595
C6	C4	H9	120.879	C6	C8	C7	119.975
C6	C8	H13	120.013	C7	C5	H10	120.879
C7	C8	H13	120.013	C8	C6	H11	120.088
C8	C7	H12	120.088

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

using model chemistry: MP2=FULL/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=FULL/cc-pVDZ

States and conformations

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