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	hartrees
Energy at 0K	-324.378786
Energy at 298.15K	-324.383559
HF Energy	-324.378786
Nuclear repulsion energy	299.184398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3112	2.76
2	A₁	3145	3099	13.95
3	A₁	3126	3081	0.06
4	A₁	2262	2230	26.39
5	A₁	1602	1579	0.85
6	A₁	1493	1471	7.49
7	A₁	1199	1182	0.37
8	A₁	1182	1165	1.16
9	A₁	1030	1015	3.98
10	A₁	1001	986	0.15
11	A₁	762	751	1.85
12	A₁	460	453	0.00
13	A₂	932	918	0.00
14	A₂	826	814	0.00
15	A₂	390	384	0.00
16	B₁	957	943	0.16
17	B₁	903	890	3.10
18	B₁	743	732	52.07
19	B₁	664	654	24.38
20	B₁	547	539	13.62
21	B₁	372	367	0.46
22	B₁	135	133	1.76
23	B₂	3154	3109	11.94
24	B₂	3136	3091	5.43
25	B₂	1576	1553	1.18
26	B₂	1448	1427	6.01
27	B₂	1338	1319	1.22
28	B₂	1311	1292	0.51
29	B₂	1172	1155	0.06
30	B₂	1085	1070	4.45
31	B₂	630	621	0.12
32	B₂	557	549	0.05
33	B₂	161	159	3.88

Atom	y (Å)	z (Å)
N1	0.000	3.205
C2	0.000	2.042
C3	0.000	0.612
C4	1.218	-0.090
C5	-1.218	-0.090
C6	1.211	-1.483
C7	-1.211	-1.483
C8	0.000	-2.180
H9	2.154	0.460
H10	-2.154	0.460
H11	2.153	-2.025
H12	-2.153	-2.025
H13	0.000	-3.267

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1636	2.5930	3.5136	3.5136	4.8422	4.8422	5.3856	3.4895	3.4895	5.6563	5.6563	6.4726
C2	1.1636		1.4294	2.4556	2.4556	3.7269	3.7269	4.2220	2.6725	2.6725	4.6016	4.6016	5.3090
C3	2.5930	1.4294		1.4064	1.4064	2.4201	2.4201	2.7926	2.1596	2.1596	3.4046	3.4046	3.8797
C4	3.5136	2.4556	1.4064		2.4364	1.3926	2.8001	2.4191	1.0859	3.4171	2.1488	3.8868	3.4025
C5	3.5136	2.4556	1.4064	2.4364		2.8001	1.3926	2.4191	3.4171	1.0859	3.8868	2.1488	3.4025
C6	4.8422	3.7269	2.4201	1.3926	2.8001		2.4220	1.3974	2.1599	3.8859	1.0868	3.4072	2.1565
C7	4.8422	3.7269	2.4201	2.8001	1.3926	2.4220		1.3974	3.8859	2.1599	3.4072	1.0868	2.1565
C8	5.3856	4.2220	2.7926	2.4191	2.4191	1.3974	1.3974		3.4077	3.4077	2.1584	2.1584	1.0870
H9	3.4895	2.6725	2.1596	1.0859	3.4171	2.1599	3.8859	3.4077		4.3084	2.4854	4.9727	4.3051
H10	3.4895	2.6725	2.1596	3.4171	1.0859	3.8859	2.1599	3.4077	4.3084		4.9727	2.4854	4.3051
H11	5.6563	4.6016	3.4046	2.1488	3.8868	1.0868	3.4072	2.1584	2.4854	4.9727		4.3056	2.4854
H12	5.6563	4.6016	3.4046	3.8868	2.1488	3.4072	1.0868	2.1584	4.9727	2.4854	4.3056		2.4854
H13	6.4726	5.3090	3.8797	3.4025	3.4025	2.1565	2.1565	1.0870	4.3051	4.3051	2.4854	2.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.978
C2	C3	C5	119.978	C3	C4	C6	119.682
C3	C4	H9	119.562	C3	C5	C7	119.682
C3	C5	H10	119.562	C4	C3	C5	120.044
C4	C6	C8	120.230	C4	C6	H11	119.638
C5	C7	C8	120.230	C5	C7	H12	119.638
C6	C4	H9	120.756	C6	C8	C7	120.133
C6	C8	H13	119.934	C7	C5	H10	120.756
C7	C8	H13	119.934	C8	C6	H11	120.132
C8	C7	H12	120.132

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

using model chemistry: B97D3/TZVP

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	-0.068
2	C	-0.069
3	C	0.028
4	C	-0.097
5	C	-0.097
6	C	-0.074
7	C	-0.074
8	C	-0.073
9	H	0.115
10	H	0.115
11	H	0.097
12	H	0.097
13	H	0.100

<r²>	257.574
(<r²>)^1/2	16.049

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

using model chemistry: B97D3/TZVP

States and conformations

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