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	hartrees
Energy at 0K	-322.554230
Energy at 298.15K	-322.559628
HF Energy	-322.554230
Nuclear repulsion energy	302.500347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3363	3048	4.26
2	A₁	3349	3035	11.96
3	A₁	3328	3017	0.08
4	A₁	2579	2338	55.26
5	A₁	1785	1618	0.89
6	A₁	1651	1497	16.13
7	A₁	1293	1172	0.37
8	A₁	1285	1165	0.98
9	A₁	1118	1014	2.66
10	A₁	1085	984	0.02
11	A₁	817	741	3.41
12	A₁	493	447	0.04
13	A₂	1111	1007	0.00
14	A₂	955	866	0.00
15	A₂	448	406	0.00
16	B₁	1130	1024	0.00
17	B₁	1059	960	3.29
18	B₁	857	777	49.38
19	B₁	763	692	39.52
20	B₁	627	568	21.77
21	B₁	433	392	0.74
22	B₁	162	147	2.13
23	B₂	3359	3044	11.24
24	B₂	3341	3028	3.73
25	B₂	1758	1593	0.52
26	B₂	1598	1448	10.11
27	B₂	1464	1327	0.68
28	B₂	1324	1200	2.26
29	B₂	1201	1088	8.50
30	B₂	1166	1057	0.03
31	B₂	686	621	0.30
32	B₂	620	562	0.89
33	B₂	187	169	5.99

Atom	y (Å)	z (Å)
N1	0.000	3.164
C2	0.000	2.038
C3	0.000	0.599
C4	1.201	-0.091
C5	-1.201	-0.091
C6	1.197	-1.468
C7	-1.197	-1.468
C8	0.000	-2.156
H9	2.125	0.450
H10	-2.125	0.450
H11	2.125	-2.003
H12	-2.125	-2.003
H13	0.000	-3.227

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1262	2.5658	3.4700	3.4700	4.7849	4.7849	5.3200	3.4467	3.4467	5.5875	5.5875	6.3915
C2	1.1262		1.4395	2.4447	2.4447	3.7052	3.7052	4.1938	2.6523	2.6523	4.5661	4.5661	5.2652
C3	2.5658	1.4395		1.3852	1.3852	2.3887	2.3887	2.7543	2.1297	2.1297	3.3595	3.3595	3.8257
C4	3.4700	2.4447	1.3852		2.4027	1.3773	2.7661	2.3887	1.0702	3.3697	2.1237	3.8371	3.3583
C5	3.4700	2.4447	1.3852	2.4027		2.7661	1.3773	2.3887	3.3697	1.0702	3.8371	2.1237	3.3583
C6	4.7849	3.7052	2.3887	1.3773	2.7661		2.3949	1.3807	2.1309	3.8363	1.0711	3.3657	2.1278
C7	4.7849	3.7052	2.3887	2.7661	1.3773	2.3949		1.3807	3.8363	2.1309	3.3657	1.0711	2.1278
C8	5.3200	4.1938	2.7543	2.3887	2.3887	1.3807	1.3807		3.3623	3.3623	2.1310	2.1310	1.0714
H9	3.4467	2.6523	2.1297	1.0702	3.3697	2.1309	3.8363	3.3623		4.2491	2.4534	4.9073	4.2470
H10	3.4467	2.6523	2.1297	3.3697	1.0702	3.8363	2.1309	3.3623	4.2491		4.9073	2.4534	4.2470
H11	5.5875	4.5661	3.3595	2.1237	3.8371	1.0711	3.3657	2.1310	2.4534	4.9073		4.2510	2.4528
H12	5.5875	4.5661	3.3595	3.8371	2.1237	3.3657	1.0711	2.1310	4.9073	2.4534	4.2510		2.4528
H13	6.3915	5.2652	3.8257	3.3583	3.3583	2.1278	2.1278	1.0714	4.2470	4.2470	2.4528	2.4528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.858
C2	C3	C5	119.858	C3	C4	C6	119.697
C3	C4	H9	119.755	C3	C5	C7	119.697
C3	C5	H10	119.755	C4	C3	C5	120.284
C4	C6	C8	120.018	C4	C6	H11	119.792
C5	C7	C8	120.018	C5	C7	H12	119.792
C6	C4	H9	120.548	C6	C8	C7	120.285
C6	C8	H13	119.857	C7	C5	H10	120.548
C7	C8	H13	119.857	C8	C6	H11	120.190
C8	C7	H12	120.190

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

using model chemistry: HF/Def2TZVPP

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	-0.125
2	C	-0.075
3	C	0.263
4	C	-0.181
5	C	-0.181
6	C	-0.077
7	C	-0.077
8	C	-0.073
9	H	0.109
10	H	0.109
11	H	0.103
12	H	0.103
13	H	0.103

<r²>	253.531
(<r²>)^1/2	15.923

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

using model chemistry: HF/Def2TZVPP

States and conformations

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