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	hartrees
Energy at 0K	-320.296319
Energy at 298.15K	-320.300539
Nuclear repulsion energy	292.244358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3376	3123	1.61
2	A₁	3363	3111	7.48
3	A₁	3347	3097	0.00
4	A₁	2214	2048	14.07
5	A₁	1658	1534	0.43
6	A₁	1554	1437	13.14
7	A₁	1223	1132	0.01
8	A₁	1198	1109	1.19
9	A₁	1057	978	0.00
10	A₁	1017	941	0.86
11	A₁	763	706	0.46
12	A₁	456	422	0.04
13	A₂	988	914	0.00
14	A₂	860	796	0.00
15	A₂	402	372	0.00
16	B₁	1007	932	0.00
17	B₁	934	864	1.24
18	B₁	763	706	21.84
19	B₁	698	646	9.95
20	B₁	541	500	6.17
21	B₁	367	340	0.71
22	B₁	137	127	1.21
23	B₂	3369	3117	14.38
24	B₂	3356	3105	0.00
25	B₂	1637	1515	1.38
26	B₂	1505	1392	13.91
27	B₂	1367	1265	1.01
28	B₂	1309	1211	0.45
29	B₂	1212	1121	0.02
30	B₂	1116	1033	0.03
31	B₂	633	586	0.06
32	B₂	538	498	0.04
33	B₂	156	145	2.19

Atom	y (Å)	z (Å)
N1	0.000	3.310
C2	0.000	2.092
C3	0.000	0.620
C4	1.241	-0.102
C5	-1.241	-0.102
C6	1.233	-1.521
C7	-1.233	-1.521
C8	0.000	-2.231
H9	2.197	0.455
H10	-2.197	0.455
H11	2.191	-2.074
H12	-2.191	-2.074
H13	0.000	-3.338

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.2170	2.6899	3.6305	3.6305	4.9853	4.9853	5.5406	3.6016	3.6016	5.8125	5.8125	6.6472
C2	1.2170		1.4729	2.5214	2.5214	3.8180	3.8180	4.3236	2.7396	2.7396	4.7077	4.7077	5.4302
C3	2.6899	1.4729		1.4358	1.4358	2.4703	2.4703	2.8507	2.2029	2.2029	3.4725	3.4725	3.9573
C4	3.6305	2.5214	1.4358		2.4823	1.4187	2.8522	2.4642	1.1065	3.4829	2.1889	3.9586	3.4654
C5	3.6305	2.5214	1.4358	2.4823		2.8522	1.4187	2.4642	3.4829	1.1065	3.9586	2.1889	3.4654
C6	4.9853	3.8180	2.4703	1.4187	2.8522		2.4663	1.4230	2.1988	3.9586	1.1064	3.4689	2.1958
C7	4.9853	3.8180	2.4703	2.8522	1.4187	2.4663		1.4230	3.9586	2.1988	3.4689	1.1064	2.1958
C8	5.5406	4.3236	2.8507	2.4642	2.4642	1.4230	1.4230		3.4704	3.4704	2.1970	2.1970	1.1067
H9	3.6016	2.7396	2.2029	1.1065	3.4829	2.1988	3.9586	3.4704		4.3936	2.5296	5.0650	4.3834
H10	3.6016	2.7396	2.2029	3.4829	1.1065	3.9586	2.1988	3.4704	4.3936		5.0650	2.5296	4.3834
H11	5.8125	4.7077	3.4725	2.1889	3.9586	1.1064	3.4689	2.1970	2.5296	5.0650		4.3828	2.5296
H12	5.8125	4.7077	3.4725	3.9586	2.1889	3.4689	1.1064	2.1970	5.0650	2.5296	4.3828		2.5296
H13	6.6472	5.4302	3.9573	3.4654	3.4654	2.1958	2.1958	1.1067	4.3834	4.3834	2.5296	2.5296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.183
C2	C3	C5	120.183	C3	C4	C6	119.860
C3	C4	H9	119.549	C3	C5	C7	119.860
C3	C5	H10	119.549	C4	C3	C5	119.635
C4	C6	C8	120.260	C4	C6	H11	119.674
C5	C7	C8	120.260	C5	C7	H12	119.674
C6	C4	H9	120.591	C6	C8	C7	120.126
C6	C8	H13	119.937	C7	C5	H10	120.591
C7	C8	H13	119.937	C8	C6	H11	120.066
C8	C7	H12	120.066

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

using model chemistry: BLYP/STO-3G

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	-0.173
2	C	0.058
3	C	-0.005
4	C	-0.061
5	C	-0.061
6	C	-0.071
7	C	-0.071
8	C	-0.067
9	H	0.094
10	H	0.094
11	H	0.088
12	H	0.088
13	H	0.087

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/STO-3G

States and conformations

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