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	hartrees
Energy at 0K	-322.447722
Energy at 298.15K	-322.453099
Nuclear repulsion energy	301.570850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3388	3058	5.01
2	A₁	3375	3046	16.71
3	A₁	3354	3027	0.06
4	A₁	2604	2351	48.46
5	A₁	1804	1629	1.33
6	A₁	1661	1499	17.75
7	A₁	1302	1175	0.08
8	A₁	1291	1165	1.61
9	A₁	1125	1016	2.49
10	A₁	1090	984	0.14
11	A₁	821	741	3.64
12	A₁	494	446	0.07
13	A₂	1108	1000	0.00
14	A₂	957	864	0.00
15	A₂	449	405	0.00
16	B₁	1134	1024	0.00
17	B₁	1058	955	3.32
18	B₁	857	773	44.14
19	B₁	764	690	33.21
20	B₁	625	564	19.33
21	B₁	431	389	1.35
22	B₁	162	146	2.61
23	B₂	3384	3055	15.48
24	B₂	3366	3038	4.85
25	B₂	1777	1604	0.56
26	B₂	1606	1450	11.42
27	B₂	1466	1323	0.60
28	B₂	1336	1206	2.88
29	B₂	1218	1099	7.14
30	B₂	1179	1064	0.15
31	B₂	686	619	0.24
32	B₂	616	556	0.65
33	B₂	184	166	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	0.269
3	C	-0.035
4	C	-0.106
5	C	-0.106
6	C	-0.156
7	C	-0.156
8	C	-0.131
9	H	0.186
10	H	0.186
11	H	0.167
12	H	0.167
13	H	0.166

<r²>	0.000
(<r²>)^1/2	0.000

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)