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	hartrees
Energy at 0K	-322.543925
Energy at 298.15K	-322.549342
Nuclear repulsion energy	302.506868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3359	3057	3.90
2	A₁	3345	3044	13.69
3	A₁	3323	3025	0.08
4	A₁	2581	2349	52.51
5	A₁	1787	1627	1.03
6	A₁	1652	1503	16.72
7	A₁	1294	1177	0.25
8	A₁	1285	1170	1.15
9	A₁	1119	1018	2.39
10	A₁	1086	988	0.02
11	A₁	817	743	3.22
12	A₁	493	449	0.03
13	A₂	1110	1010	0.00
14	A₂	956	870	0.00
15	A₂	449	408	0.00
16	B₁	1131	1029	0.01
17	B₁	1061	965	3.52
18	B₁	858	781	47.65
19	B₁	765	696	39.14
20	B₁	626	570	21.30
21	B₁	433	394	0.80
22	B₁	163	148	2.18
23	B₂	3356	3054	11.84
24	B₂	3336	3036	4.60
25	B₂	1760	1602	0.60
26	B₂	1598	1454	10.77
27	B₂	1464	1332	0.71
28	B₂	1325	1206	2.28
29	B₂	1202	1094	8.02
30	B₂	1167	1062	0.02
31	B₂	685	624	0.27
32	B₂	618	562	0.79
33	B₂	185	169	5.92

Atom	y (Å)	z (Å)
N1	0.000	3.168
C2	0.000	2.040
C3	0.000	0.598
C4	1.203	-0.090
C5	-1.203	-0.090
C6	1.199	-1.470
C7	-1.199	-1.470
C8	0.000	-2.158
H9	2.128	0.453
H10	-2.128	0.453
H11	2.128	-2.005
H12	-2.128	-2.005
H13	0.000	-3.231

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1283	2.5700	3.4733	3.4733	4.7903	4.7903	5.3260	3.4492	3.4492	5.5941	5.5941	6.3990
C2	1.1283		1.4418	2.4464	2.4464	3.7087	3.7087	4.1977	2.6540	2.6540	4.5709	4.5709	5.2707
C3	2.5700	1.4418		1.3863	1.3863	2.3903	2.3903	2.7560	2.1325	2.1325	3.3626	3.3626	3.8289
C4	3.4733	2.4464	1.3863		2.4069	1.3795	2.7706	2.3925	1.0720	3.3750	2.1269	3.8430	3.3634
C5	3.4733	2.4464	1.3863	2.4069		2.7706	1.3795	2.3925	3.3750	1.0720	3.8430	2.1269	3.3634
C6	4.7903	3.7087	2.3903	1.3795	2.7706		2.3987	1.3828	2.1351	3.8425	1.0724	3.3706	2.1308
C7	4.7903	3.7087	2.3903	2.7706	1.3795	2.3987		1.3828	3.8425	2.1351	3.3706	1.0724	2.1308
C8	5.3260	4.1977	2.7560	2.3925	2.3925	1.3828	1.3828		3.3681	3.3681	2.1339	2.1339	1.0730
H9	3.4492	2.6540	2.1325	1.0720	3.3750	2.1351	3.8425	3.3681		4.2551	2.4584	4.9150	4.2542
H10	3.4492	2.6540	2.1325	3.3750	1.0720	3.8425	2.1351	3.3681	4.2551		4.9150	2.4584	4.2542
H11	5.5941	4.5709	3.3626	2.1269	3.8430	1.0724	3.3706	2.1339	2.4584	4.9150		4.2568	2.4560
H12	5.5941	4.5709	3.3626	3.8430	2.1269	3.3706	1.0724	2.1339	4.9150	2.4584	4.2568		2.4560
H13	6.3990	5.2707	3.8289	3.3634	3.3634	2.1308	2.1308	1.0730	4.2542	4.2542	2.4560	2.4560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.762
C2	C3	C5	119.762	C3	C4	C6	119.591
C3	C4	H9	119.789	C3	C5	C7	119.591
C3	C5	H10	119.789	C4	C3	C5	120.477
C4	C6	C8	120.022	C4	C6	H11	119.796
C5	C7	C8	120.022	C5	C7	H12	119.796
C6	C4	H9	120.620	C6	C8	C7	120.297
C6	C8	H13	119.851	C7	C5	H10	120.620
C7	C8	H13	119.851	C8	C6	H11	120.182
C8	C7	H12	120.182

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

using model chemistry: HF/cc-pVTZ

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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Number	Element	Mulliken
1	N	-0.152
2	C	-0.057
3	C	0.128
4	C	-0.171
5	C	-0.171
6	C	-0.133
7	C	-0.133
8	C	-0.149
9	H	0.172
10	H	0.172
11	H	0.164
12	H	0.164
13	H	0.164

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/cc-pVTZ

States and conformations

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