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	hartrees
Energy at 0K	-322.438766
Energy at 298.15K	-322.444126
HF Energy	-322.438766
Nuclear repulsion energy	301.570842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3402	3057	5.68
2	A₁	3388	3045	18.47
3	A₁	3368	3026	0.08
4	A₁	2604	2340	48.59
5	A₁	1807	1624	1.39
6	A₁	1667	1498	17.10
7	A₁	1305	1172	0.41
8	A₁	1297	1165	1.26
9	A₁	1128	1014	2.28
10	A₁	1091	980	0.17
11	A₁	822	738	3.65
12	A₁	495	444	0.06
13	A₂	1109	996	0.00
14	A₂	960	863	0.00
15	A₂	449	404	0.00
16	B₁	1137	1021	0.01
17	B₁	1060	953	3.36
18	B₁	859	771	47.22
19	B₁	764	687	32.13
20	B₁	625	562	18.99
21	B₁	431	387	1.43
22	B₁	162	146	2.60
23	B₂	3398	3053	17.84
24	B₂	3380	3037	5.07
25	B₂	1780	1599	0.55
26	B₂	1612	1449	11.05
27	B₂	1474	1324	0.65
28	B₂	1339	1203	2.68
29	B₂	1223	1099	7.24
30	B₂	1184	1064	0.12
31	B₂	686	617	0.23
32	B₂	616	553	0.65
33	B₂	184	165	6.01

Atom	y (Å)	z (Å)
N1	0.000	3.181
C2	0.000	2.044
C3	0.000	0.599
C4	1.207	-0.091
C5	-1.207	-0.091
C6	1.203	-1.474
C7	-1.203	-1.474
C8	0.000	-2.164
H9	2.133	0.453
H10	-2.133	0.453
H11	2.133	-2.011
H12	-2.133	-2.011
H13	0.000	-3.239

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1364	2.5817	3.4875	3.4875	4.8078	4.8078	5.3449	3.4628	3.4628	5.6131	5.6131	6.4199
C2	1.1364		1.4452	2.4530	2.4530	3.7184	3.7184	4.2085	2.6613	2.6613	4.5824	4.5824	5.2835
C3	2.5817	1.4452		1.3905	1.3905	2.3969	2.3969	2.7632	2.1381	2.1381	3.3712	3.3712	3.8382
C4	3.4875	2.4530	1.3905		2.4141	1.3831	2.7784	2.3988	1.0741	3.3842	2.1317	3.8529	3.3714
C5	3.4875	2.4530	1.3905	2.4141		2.7784	1.3831	2.3988	3.3842	1.0741	3.8529	2.1317	3.3714
C6	4.8078	3.7184	2.3969	1.3831	2.7784		2.4053	1.3865	2.1400	3.8524	1.0745	3.3790	2.1357
C7	4.8078	3.7184	2.3969	2.7784	1.3831	2.4053		1.3865	3.8524	2.1400	3.3790	1.0745	2.1357
C8	5.3449	4.2085	2.7632	2.3988	2.3988	1.3865	1.3865		3.3763	3.3763	2.1389	2.1389	1.0750
H9	3.4628	2.6613	2.1381	1.0741	3.3842	2.1400	3.8524	3.3763		4.2662	2.4640	4.9269	4.2640
H10	3.4628	2.6613	2.1381	3.3842	1.0741	3.8524	2.1400	3.3763	4.2662		4.9269	2.4640	4.2640
H11	5.6131	4.5824	3.3712	2.1317	3.8529	1.0745	3.3790	2.1389	2.4640	4.9269		4.2669	2.4616
H12	5.6131	4.5824	3.3712	3.8529	2.1317	3.3790	1.0745	2.1389	4.9269	2.4640	4.2669		2.4616
H13	6.4199	5.2835	3.8382	3.3714	3.3714	2.1357	2.1357	1.0750	4.2640	4.2640	2.4616	2.4616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.764
C2	C3	C5	119.764	C3	C4	C6	119.581
C3	C4	H9	119.799	C3	C5	C7	119.581
C3	C5	H10	119.799	C4	C3	C5	120.473
C4	C6	C8	120.024	C4	C6	H11	119.793
C5	C7	C8	120.024	C5	C7	H12	119.793
C6	C4	H9	120.621	C6	C8	C7	120.318
C6	C8	H13	119.841	C7	C5	H10	120.621
C7	C8	H13	119.841	C8	C6	H11	120.183
C8	C7	H12	120.183

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

using model chemistry: HF/6-31G*

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	-0.452
2	C	0.268
3	C	-0.008
4	C	-0.172
5	C	-0.172
6	C	-0.208
7	C	-0.208
8	C	-0.182
9	H	0.239
10	H	0.239
11	H	0.219
12	H	0.219
13	H	0.218

<r²>	254.459
(<r²>)^1/2	15.952

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

using model chemistry: HF/6-31G*

States and conformations

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