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	hartrees
Energy at 0K	-322.507482
Energy at 298.15K	-322.512887
Nuclear repulsion energy	301.946751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3364	3056	4.04
2	A₁	3350	3043	15.86
3	A₁	3329	3024	0.08
4	A₁	2587	2350	47.77
5	A₁	1791	1627	1.15
6	A₁	1649	1498	17.95
7	A₁	1294	1176	0.07
8	A₁	1284	1167	1.41
9	A₁	1118	1016	2.90
10	A₁	1084	985	0.06
11	A₁	817	742	3.63
12	A₁	493	448	0.07
13	A₂	1106	1005	0.00
14	A₂	953	866	0.00
15	A₂	447	406	0.00
16	B₁	1126	1023	0.00
17	B₁	1055	958	3.20
18	B₁	855	777	48.46
19	B₁	761	692	41.11
20	B₁	629	571	21.77
21	B₁	432	393	0.59
22	B₁	162	147	1.93
23	B₂	3360	3053	13.67
24	B₂	3341	3035	4.99
25	B₂	1764	1602	0.59
26	B₂	1595	1449	11.43
27	B₂	1458	1324	0.58
28	B₂	1325	1204	2.73
29	B₂	1205	1095	8.49
30	B₂	1169	1062	0.05
31	B₂	685	622	0.30
32	B₂	620	563	0.65
33	B₂	187	170	5.65

Atom	y (Å)	z (Å)
N1	0.000	3.173
C2	0.000	2.043
C3	0.000	0.600
C4	1.206	-0.090
C5	-1.206	-0.090
C6	1.202	-1.472
C7	-1.202	-1.472
C8	0.000	-2.162
H9	2.132	0.454
H10	-2.132	0.454
H11	2.133	-2.009
H12	-2.133	-2.009
H13	0.000	-3.237

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1305	2.5736	3.4789	3.4789	4.7983	4.7983	5.3351	3.4549	3.4549	5.6038	5.6038	6.4102
C2	1.1305		1.4431	2.4500	2.4500	3.7146	3.7146	4.2046	2.6584	2.6584	4.5786	4.5786	5.2797
C3	2.5736	1.4431		1.3892	1.3892	2.3951	2.3951	2.7615	2.1368	2.1368	3.3693	3.3693	3.8366
C4	3.4789	2.4500	1.3892		2.4119	1.3822	2.7762	2.3973	1.0741	3.3819	2.1310	3.8508	3.3702
C5	3.4789	2.4500	1.3892	2.4119		2.7762	1.3822	2.3973	3.3819	1.0741	3.8508	2.1310	3.3702
C6	4.7983	3.7146	2.3951	1.3822	2.7762		2.4033	1.3855	2.1395	3.8502	1.0746	3.3772	2.1351
C7	4.7983	3.7146	2.3951	2.7762	1.3822	2.4033		1.3855	3.8502	2.1395	3.3772	1.0746	2.1351
C8	5.3351	4.2046	2.7615	2.3973	2.3973	1.3855	1.3855		3.3749	3.3749	2.1381	2.1381	1.0751
H9	3.4549	2.6584	2.1368	1.0741	3.3819	2.1395	3.8502	3.3749		4.2637	2.4634	4.9248	4.2628
H10	3.4549	2.6584	2.1368	3.3819	1.0741	3.8502	2.1395	3.3749	4.2637		4.9248	2.4634	4.2628
H11	5.6038	4.5786	3.3693	2.1310	3.8508	1.0746	3.3772	2.1381	2.4634	4.9248		4.2653	2.4610
H12	5.6038	4.5786	3.3693	3.8508	2.1310	3.3772	1.0746	2.1381	4.9248	2.4634	4.2653		2.4610
H13	6.4102	5.2797	3.8366	3.3702	3.3702	2.1351	2.1351	1.0751	4.2628	4.2628	2.4610	2.4610

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	119.583
C3	C4	H9	119.781	C3	C5	C7	119.583
C3	C5	H10	119.781	C4	C3	C5	120.477
C4	C6	C8	120.031	C4	C6	H11	119.785
C5	C7	C8	120.031	C5	C7	H12	119.785
C6	C4	H9	120.635	C6	C8	C7	120.295
C6	C8	H13	119.853	C7	C5	H10	120.635
C7	C8	H13	119.853	C8	C6	H11	120.184
C8	C7	H12	120.184

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

using model chemistry: HF/6-311G**

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	-0.330
2	C	0.139
3	C	-0.022
4	C	-0.050
5	C	-0.050
6	C	-0.088
7	C	-0.088
8	C	-0.080
9	H	0.117
10	H	0.117
11	H	0.112
12	H	0.112
13	H	0.112

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G**

States and conformations

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