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	hartrees
Energy at 0K	-322.577823
Energy at 298.15K	-322.582970
Nuclear repulsion energy	299.466823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3106	3.21
2	A₁	3223	3092	5.84
3	A₁	3205	3075	0.00
4	A₁	2340	2245	14.31
5	A₁	1643	1576	0.84
6	A₁	1545	1482	14.52
7	A₁	1245	1195	0.02
8	A₁	1233	1183	1.81
9	A₁	1064	1021	3.71
10	A₁	1036	994	0.00
11	A₁	787	755	2.12
12	A₁	479	459	0.03
13	A₂	1016	975	0.00
14	A₂	876	841	0.00
15	A₂	416	399	0.00
16	B₁	1047	1005	0.08
17	B₁	970	930	4.49
18	B₁	814	781	28.71
19	B₁	727	698	62.49
20	B₁	636	610	28.66
21	B₁	411	395	0.04
22	B₁	153	147	0.71
23	B₂	3232	3101	5.63
24	B₂	3215	3084	2.36
25	B₂	1614	1549	2.16
26	B₂	1499	1438	10.18
27	B₂	1391	1335	0.65
28	B₂	1329	1275	1.93
29	B₂	1234	1184	0.08
30	B₂	1120	1074	4.08
31	B₂	661	634	0.10
32	B₂	607	582	0.01
33	B₂	184	176	2.93

Atom	y (Å)	z (Å)
N1	0.000	3.204
C2	0.000	2.037
C3	0.000	0.613
C4	1.216	-0.090
C5	-1.216	-0.090
C6	1.210	-1.482
C7	-1.210	-1.482
C8	0.000	-2.179
H9	2.150	0.460
H10	-2.150	0.460
H11	2.149	-2.023
H12	-2.149	-2.023
H13	0.000	-3.264

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1670	2.5917	3.5111	3.5111	4.8399	4.8399	5.3835	3.4863	3.4863	5.6523	5.6523	6.4683
C2	1.1670		1.4247	2.4498	2.4498	3.7214	3.7214	4.2165	2.6666	2.6666	4.5944	4.5944	5.3012
C3	2.5917	1.4247		1.4039	1.4039	2.4188	2.4188	2.7918	2.1554	2.1554	3.4012	3.4012	3.8766
C4	3.5111	2.4498	1.4039		2.4313	1.3923	2.7966	2.4174	1.0839	3.4102	2.1473	3.8811	3.3991
C5	3.5111	2.4498	1.4039	2.4313		2.7966	1.3923	2.4174	3.4102	1.0839	3.8811	2.1473	3.3991
C6	4.8399	3.7214	2.4188	1.3923	2.7966		2.4194	1.3962	2.1575	3.8805	1.0845	3.4024	2.1538
C7	4.8399	3.7214	2.4188	2.7966	1.3923	2.4194		1.3962	3.8805	2.1575	3.4024	1.0845	2.1538
C8	5.3835	4.2165	2.7918	2.4174	2.4174	1.3962	1.3962		3.4040	3.4040	2.1550	2.1550	1.0848
H9	3.4863	2.6666	2.1554	1.0839	3.4102	2.1575	3.8805	3.4040		4.2999	2.4832	4.9650	4.2999
H10	3.4863	2.6666	2.1554	3.4102	1.0839	3.8805	2.1575	3.4040	4.2999		4.9650	2.4832	4.2999
H11	5.6523	4.5944	3.4012	2.1473	3.8811	1.0845	3.4024	2.1550	2.4832	4.9650		4.2988	2.4817
H12	5.6523	4.5944	3.4012	3.8811	2.1473	3.4024	1.0845	2.1550	4.9650	2.4832	4.2988		2.4817
H13	6.4683	5.3012	3.8766	3.3991	3.3991	2.1538	2.1538	1.0848	4.2999	4.2999	2.4817	2.4817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.014
C2	C3	C5	120.014	C3	C4	C6	119.769
C3	C4	H9	119.521	C3	C5	C7	119.769
C3	C5	H10	119.521	C4	C3	C5	119.971
C4	C6	C8	120.203	C4	C6	H11	119.700
C5	C7	C8	120.203	C5	C7	H12	119.700
C6	C4	H9	120.710	C6	C8	C7	120.086
C6	C8	H13	119.957	C7	C5	H10	120.710
C7	C8	H13	119.957	C8	C6	H11	120.097
C8	C7	H12	120.097

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

using model chemistry: B3PW91/3-21G*

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	-0.492
2	C	0.320
3	C	-0.027
4	C	-0.176
5	C	-0.176
6	C	-0.210
7	C	-0.210
8	C	-0.207
9	H	0.241
10	H	0.241
11	H	0.233
12	H	0.233
13	H	0.232

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/3-21G*

States and conformations

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