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	hartrees
Energy at 0K	-322.546988
Energy at 298.15K	-322.552373
HF Energy	-322.546988
Nuclear repulsion energy	302.476936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3040	4.12
2	A'	3357	3036	10.56
3	A'	3347	3027	11.22
4	A'	3339	3020	3.56
5	A'	3327	3009	0.07
6	A'	2575	2330	59.13
7	A'	1783	1613	0.77
8	A'	1756	1588	0.39
9	A'	1650	1492	15.19
10	A'	1596	1444	9.49
11	A'	1463	1324	0.74
12	A'	1323	1197	2.39
13	A'	1292	1169	0.37
14	A'	1284	1162	1.01
15	A'	1200	1085	8.64
16	A'	1166	1054	0.03
17	A'	1117	1011	2.69
18	A'	1085	981	0.01
19	A'	816	738	3.28
20	A'	685	619	0.28
21	A'	618	559	1.00
22	A'	493	446	0.04
23	A'	186	168	6.09
24	A"	1134	1026	0.00
25	A"	1114	1008	0.00
26	A"	1060	959	3.20
27	A"	955	864	0.00
28	A"	857	775	48.82
29	A"	764	691	39.11
30	A"	626	566	22.00
31	A"	448	406	0.00
32	A"	433	391	0.76
33	A"	162	147	2.14

Atom	x (Å)	y (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	2.159
H9	-2.128	-0.453
H10	2.128	-0.453
H11	-2.129	2.005
H12	2.129	2.005
H13	0.000	3.231

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1280	2.5701	3.4738	3.4738	4.7909	4.7909	5.3270	3.4498	3.4498	5.5942	5.5942	6.3997
C2	1.1280		1.4421	2.4470	2.4470	3.7096	3.7096	4.1989	2.6547	2.6547	4.5712	4.5712	5.2717
C3	2.5701	1.4421		1.3864	1.3864	2.3908	2.3908	2.7568	2.1326	2.1326	3.3627	3.3627	3.8296
C4	3.4738	2.4470	1.3864		2.4068	1.3797	2.7708	2.3929	1.0719	3.3750	2.1266	3.8429	3.3637
C5	3.4738	2.4470	1.3864	2.4068		2.7708	1.3797	2.3929	3.3750	1.0719	3.8429	2.1266	3.3637
C6	4.7909	3.7096	2.3908	1.3797	2.7708		2.3988	1.3831	2.1350	3.8426	1.0722	3.3707	2.1310
C7	4.7909	3.7096	2.3908	2.7708	1.3797	2.3988		1.3831	3.8426	2.1350	3.3707	1.0722	2.1310
C8	5.3270	4.1989	2.7568	2.3929	2.3929	1.3831	1.3831		3.3683	3.3683	2.1340	2.1340	1.0728
H9	3.4498	2.6547	2.1326	1.0719	3.3750	2.1350	3.8426	3.3683		4.2552	2.4578	4.9148	4.2543
H10	3.4498	2.6547	2.1326	3.3750	1.0719	3.8426	2.1350	3.3683	4.2552		4.9148	2.4578	4.2543
H11	5.5942	4.5712	3.3627	2.1266	3.8429	1.0722	3.3707	2.1340	2.4578	4.9148		4.2570	2.4565
H12	5.5942	4.5712	3.3627	3.8429	2.1266	3.3707	1.0722	2.1340	4.9148	2.4578	4.2570		2.4565
H13	6.3997	5.2717	3.8296	3.3637	3.3637	2.1310	2.1310	1.0728	4.2543	4.2543	2.4565	2.4565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.775
C2	C3	C5	119.775	C3	C4	C6	119.610
C3	C4	H9	119.789	C3	C5	C7	119.610
C3	C5	H10	119.789	C4	C3	C5	120.450
C4	C6	C8	120.027	C4	C6	H11	119.775
C5	C7	C8	120.027	C5	C7	H12	119.775
C6	C4	H9	120.601	C6	C8	C7	120.277
C6	C8	H13	119.862	C7	C5	H10	120.601
C7	C8	H13	119.862	C8	C6	H11	120.198
C8	C7	H12	120.198

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

using model chemistry: HF/daug-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	-1.566
2	C	0.581
3	C	2.357
4	C	-0.742
5	C	-0.742
6	C	-0.535
7	C	-0.535
8	C	-0.659
9	H	0.202
10	H	0.202
11	H	0.590
12	H	0.590
13	H	0.257

<r²>	253.635
(<r²>)^1/2	15.926

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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