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	hartrees
Energy at 0K	-322.468543
Energy at 298.15K	-322.473934
Nuclear repulsion energy	302.165241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3367	3049	4.33
2	A₁	3353	3036	16.02
3	A₁	3332	3017	0.10
4	A₁	2593	2348	48.27
5	A₁	1788	1619	1.38
6	A₁	1649	1493	17.45
7	A₁	1294	1172	0.22
8	A₁	1283	1162	1.24
9	A₁	1119	1013	1.80
10	A₁	1084	981	0.18
11	A₁	815	738	3.42
12	A₁	492	445	0.02
13	A₂	1091	988	0.00
14	A₂	958	868	0.00
15	A₂	448	406	0.00
16	B₁	1122	1016	0.02
17	B₁	1057	957	2.64
18	B₁	862	780	35.79
19	B₁	767	695	29.14
20	B₁	630	570	18.07
21	B₁	434	393	1.53
22	B₁	163	148	2.81
23	B₂	3363	3045	14.37
24	B₂	3344	3028	4.83
25	B₂	1762	1595	0.55
26	B₂	1596	1445	12.00
27	B₂	1457	1319	0.87
28	B₂	1319	1195	1.97
29	B₂	1204	1090	6.64
30	B₂	1169	1059	0.00
31	B₂	684	619	0.34
32	B₂	619	561	0.97
33	B₂	185	167	6.36

Atom	y (Å)	z (Å)
N1	0.000	3.172
C2	0.000	2.041
C3	0.000	0.598
C4	1.205	-0.091
C5	-1.205	-0.091
C6	1.200	-1.471
C7	-1.200	-1.471
C8	0.000	-2.160
H9	2.130	0.454
H10	-2.130	0.454
H11	2.131	-2.008
H12	-2.131	-2.008
H13	0.000	-3.235

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1311	2.5744	3.4785	3.4785	4.7963	4.7963	5.3322	3.4534	3.4534	5.6019	5.6019	6.4073
C2	1.1311		1.4434	2.4490	2.4490	3.7121	3.7121	4.2011	2.6564	2.6564	4.5761	4.5761	5.2762
C3	2.5744	1.4434		1.3877	1.3877	2.3922	2.3922	2.7577	2.1350	2.1350	3.3667	3.3667	3.8329
C4	3.4785	2.4490	1.3877		2.4093	1.3804	2.7731	2.3941	1.0741	3.3791	2.1295	3.8477	3.3669
C5	3.4785	2.4490	1.3877	2.4093		2.7731	1.3804	2.3941	3.3791	1.0741	3.8477	2.1295	3.3669
C6	4.7963	3.7121	2.3922	1.3804	2.7731		2.4009	1.3839	2.1382	3.8471	1.0746	3.3747	2.1334
C7	4.7963	3.7121	2.3922	2.7731	1.3804	2.4009		1.3839	3.8471	2.1382	3.3747	1.0746	2.1334
C8	5.3322	4.2011	2.7577	2.3941	2.3941	1.3839	1.3839		3.3720	3.3720	2.1366	2.1366	1.0752
H9	3.4534	2.6564	2.1350	1.0741	3.3791	2.1382	3.8471	3.3720		4.2603	2.4625	4.9217	4.2600
H10	3.4534	2.6564	2.1350	3.3791	1.0741	3.8471	2.1382	3.3720	4.2603		4.9217	2.4625	4.2600
H11	5.6019	4.5761	3.3667	2.1295	3.8477	1.0746	3.3747	2.1366	2.4625	4.9217		4.2625	2.4591
H12	5.6019	4.5761	3.3667	3.8477	2.1295	3.3747	1.0746	2.1366	4.9217	2.4625	4.2625		2.4591
H13	6.4073	5.2762	3.8329	3.3669	3.3669	2.1334	2.1334	1.0752	4.2600	4.2600	2.4591	2.4591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.761
C2	C3	C5	119.761	C3	C4	C6	119.587
C3	C4	H9	119.742	C3	C5	C7	119.587
C3	C5	H10	119.742	C4	C3	C5	120.477
C4	C6	C8	120.010	C4	C6	H11	119.805
C5	C7	C8	120.010	C5	C7	H12	119.805
C6	C4	H9	120.672	C6	C8	C7	120.329
C6	C8	H13	119.835	C7	C5	H10	120.672
C7	C8	H13	119.835	C8	C6	H11	120.185
C8	C7	H12	120.185

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

using model chemistry: HF/6-31G(2df,p)

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	-0.238
2	C	0.171
3	C	0.016
4	C	-0.180
5	C	-0.180
6	C	-0.149
7	C	-0.149
8	C	-0.139
9	H	0.180
10	H	0.180
11	H	0.162
12	H	0.162
13	H	0.163

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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