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	hartrees
Energy at 0K	-323.551503
Energy at 298.15K	-323.556361
Nuclear repulsion energy	296.902171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3109	4.07
2	A₁	3227	3096	9.20
3	A₁	3208	3078	0.00
4	A₁	2318	2223	5.87
5	A₁	1680	1611	0.13
6	A₁	1536	1474	10.13
7	A₁	1223	1173	0.07
8	A₁	1197	1149	0.48
9	A₁	1052	1010	2.48
10	A₁	1013	972	0.43
11	A₁	767	736	1.73
12	A₁	460	442	0.00
13	A₂	978	938	0.00
14	A₂	864	829	0.00
15	A₂	401	385	0.00
16	B₁	983	943	0.03
17	B₁	933	895	1.79
18	B₁	763	732	51.81
19	B₁	661	634	14.19
20	B₁	550	528	11.83
21	B₁	378	362	0.61
22	B₁	144	138	1.49
23	B₂	3236	3105	10.06
24	B₂	3219	3088	2.70
25	B₂	1655	1587	1.04
26	B₂	1486	1425	6.34
27	B₂	1345	1290	0.67
28	B₂	1303	1250	2.96
29	B₂	1173	1125	0.58
30	B₂	1103	1059	2.88
31	B₂	631	605	0.09
32	B₂	546	524	0.05
33	B₂	162	156	3.90

Atom	y (Å)	z (Å)
N1	0.000	3.237
C2	0.000	2.064
C3	0.000	0.608
C4	1.224	-0.092
C5	-1.224	-0.092
C6	1.219	-1.496
C7	-1.219	-1.496
C8	0.000	-2.197
H9	2.167	0.464
H10	-2.167	0.464
H11	2.168	-2.042
H12	-2.168	-2.042
H13	0.000	-3.293

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1733	2.6292	3.5475	3.5475	4.8875	4.8875	5.4348	3.5196	3.5196	5.7072	5.7072	6.5304
C2	1.1733		1.4558	2.4795	2.4795	3.7627	3.7627	4.2614	2.6937	2.6937	4.6432	4.6432	5.3570
C3	2.6292	1.4558		1.4103	1.4103	2.4315	2.4315	2.8056	2.1718	2.1718	3.4240	3.4240	3.9012
C4	3.5475	2.4795	1.4103		2.4482	1.4035	2.8174	2.4351	1.0947	3.4364	2.1662	3.9126	3.4268
C5	3.5475	2.4795	1.4103	2.4482		2.8174	1.4035	2.4351	3.4364	1.0947	3.9126	2.1662	3.4268
C6	4.8875	3.7627	2.4315	1.4035	2.8174		2.4377	1.4064	2.1770	3.9121	1.0952	3.4307	2.1715
C7	4.8875	3.7627	2.4315	2.8174	1.4035	2.4377		1.4064	3.9121	2.1770	3.4307	1.0952	2.1715
C8	5.4348	4.2614	2.8056	2.4351	2.4351	1.4064	1.4064		3.4320	3.4320	2.1737	2.1737	1.0956
H9	3.5196	2.6937	2.1718	1.0947	3.4364	2.1770	3.9121	3.4320		4.3340	2.5059	5.0073	4.3371
H10	3.5196	2.6937	2.1718	3.4364	1.0947	3.9121	2.1770	3.4320	4.3340		5.0073	2.5059	4.3371
H11	5.7072	4.6432	3.4240	2.1662	3.9126	1.0952	3.4307	2.1737	2.5059	5.0073		4.3363	2.5032
H12	5.7072	4.6432	3.4240	3.9126	2.1662	3.4307	1.0952	2.1737	5.0073	2.5059	4.3363		2.5032
H13	6.5304	5.3570	3.9012	3.4268	3.4268	2.1715	2.1715	1.0956	4.3371	4.3371	2.5032	2.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.780
C2	C3	C5	119.780	C3	C4	C6	119.565
C3	C4	H9	119.683	C3	C5	C7	119.565
C3	C5	H10	119.683	C4	C3	C5	120.441
C4	C6	C8	120.143	C4	C6	H11	119.698
C5	C7	C8	120.143	C5	C7	H12	119.698
C6	C4	H9	120.752	C6	C8	C7	120.144
C6	C8	H13	119.928	C7	C5	H10	120.752
C7	C8	H13	119.928	C8	C6	H11	120.159
C8	C7	H12	120.159

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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