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	hartrees
Energy at 0K	-324.389744
Energy at 298.15K	-324.394727
HF Energy	-324.389744
Nuclear repulsion energy	299.712592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3100	5.26
2	A₁	3242	3088	7.95
3	A₁	3226	3073	0.01
4	A₁	2384	2271	36.60
5	A₁	1685	1605	0.59
6	A₁	1546	1473	9.91
7	A₁	1233	1175	0.38
8	A₁	1218	1160	1.35
9	A₁	1063	1012	4.60
10	A₁	1023	975	0.49
11	A₁	779	742	2.17
12	A₁	467	445	0.00
13	A₂	1007	959	0.00
14	A₂	871	830	0.00
15	A₂	411	391	0.00
16	B₁	1025	977	0.01
17	B₁	955	910	3.86
18	B₁	778	741	48.28
19	B₁	705	672	39.72
20	B₁	570	543	18.93
21	B₁	391	373	0.49
22	B₁	145	138	1.57
23	B₂	3249	3095	9.36
24	B₂	3235	3081	2.54
25	B₂	1658	1580	0.67
26	B₂	1495	1424	7.12
27	B₂	1367	1303	1.39
28	B₂	1340	1277	2.19
29	B₂	1196	1139	0.35
30	B₂	1118	1065	4.95
31	B₂	640	609	0.15
32	B₂	562	535	0.21
33	B₂	164	157	4.61

Atom	y (Å)	z (Å)
N1	0.000	3.204
C2	0.000	2.044
C3	0.000	0.606
C4	1.214	-0.091
C5	-1.214	-0.091
C6	1.208	-1.482
C7	-1.208	-1.482
C8	0.000	-2.177
H9	2.150	0.456
H10	-2.150	0.456
H11	2.148	-2.023
H12	-2.148	-2.023
H13	0.000	-3.261

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1596	2.5977	3.5115	3.5115	4.8388	4.8388	5.3804	3.4886	3.4886	5.6509	5.6509	6.4653
C2	1.1596		1.4380	2.4564	2.4564	3.7272	3.7272	4.2208	2.6726	2.6726	4.5995	4.5995	5.3056
C3	2.5977	1.4380		1.4003	1.4003	2.4123	2.4123	2.7827	2.1550	2.1550	3.3950	3.3950	3.8676
C4	3.5115	2.4564	1.4003		2.4287	1.3906	2.7934	2.4133	1.0839	3.4084	2.1457	3.8779	3.3950
C5	3.5115	2.4564	1.4003	2.4287		2.7934	1.3906	2.4133	3.4084	1.0839	3.8779	2.1457	3.3950
C6	4.8388	3.7272	2.4123	1.3906	2.7934		2.4167	1.3939	2.1546	3.8773	1.0845	3.3998	2.1512
C7	4.8388	3.7272	2.4123	2.7934	1.3906	2.4167		1.3939	3.8773	2.1546	3.3998	1.0845	2.1512
C8	5.3804	4.2208	2.7827	2.4133	2.4133	1.3939	1.3939		3.3991	3.3991	2.1536	2.1536	1.0849
H9	3.4886	2.6726	2.1550	1.0839	3.4084	2.1546	3.8773	3.3991		4.2996	2.4792	4.9617	4.2946
H10	3.4886	2.6726	2.1550	3.4084	1.0839	3.8773	2.1546	3.3991	4.2996		4.9617	2.4792	4.2946
H11	5.6509	4.5995	3.3950	2.1457	3.8779	1.0845	3.3998	2.1536	2.4792	4.9617		4.2963	2.4796
H12	5.6509	4.5995	3.3950	3.8779	2.1457	3.3998	1.0845	2.1536	4.9617	2.4792	4.2963		2.4796
H13	6.4653	5.3056	3.8676	3.3950	3.3950	2.1512	2.1512	1.0849	4.2946	4.2946	2.4796	2.4796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.863
C2	C3	C5	119.863	C3	C4	C6	119.615
C3	C4	H9	119.802	C3	C5	C7	119.615
C3	C5	H10	119.802	C4	C3	C5	120.275
C4	C6	C8	120.149	C4	C6	H11	119.687
C5	C7	C8	120.149	C5	C7	H12	119.687
C6	C4	H9	120.583	C6	C8	C7	120.198
C6	C8	H13	119.901	C7	C5	H10	120.583
C7	C8	H13	119.901	C8	C6	H11	120.164
C8	C7	H12	120.164

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.461
2	C	-0.532
3	C	0.646
4	C	-0.163
5	C	-0.163
6	C	-0.027
7	C	-0.027
8	C	-0.138
9	H	0.181
10	H	0.181
11	H	0.168
12	H	0.168
13	H	0.166

<r²>	256.992
(<r²>)^1/2	16.031

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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