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	hartrees
Energy at 0K	-322.562682
Energy at 298.15K	-322.567821
Nuclear repulsion energy	300.112297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3105	3.50
2	A₁	3237	3091	5.17
3	A₁	3220	3075	0.00
4	A₁	2356	2250	13.33
5	A₁	1648	1574	0.77
6	A₁	1546	1476	14.12
7	A₁	1246	1190	0.01
8	A₁	1233	1178	1.60
9	A₁	1064	1016	3.54
10	A₁	1037	991	0.01
11	A₁	785	750	2.14
12	A₁	476	454	0.03
13	A₂	1022	976	0.00
14	A₂	881	841	0.00
15	A₂	415	396	0.00
16	B₁	1053	1005	0.06
17	B₁	974	930	4.32
18	B₁	817	781	28.04
19	B₁	729	696	61.36
20	B₁	637	608	27.70
21	B₁	411	392	0.04
22	B₁	154	147	0.69
23	B₂	3245	3099	5.58
24	B₂	3229	3083	2.02
25	B₂	1621	1548	1.97
26	B₂	1501	1433	9.78
27	B₂	1391	1328	0.59
28	B₂	1329	1269	2.04
29	B₂	1234	1178	0.10
30	B₂	1121	1070	3.88
31	B₂	656	626	0.08
32	B₂	605	578	0.01
33	B₂	179	171	2.95

Atom	y (Å)	z (Å)
N1	0.000	3.198
C2	0.000	2.034
C3	0.000	0.610
C4	1.213	-0.090
C5	-1.213	-0.090
C6	1.207	-1.479
C7	-1.207	-1.479
C8	0.000	-2.175
H9	2.145	0.459
H10	-2.145	0.459
H11	2.145	-2.019
H12	-2.145	-2.019
H13	0.000	-3.257

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1643	2.5875	3.5042	3.5042	4.8303	4.8303	5.3727	3.4787	3.4787	5.6408	5.6408	6.4553
C2	1.1643		1.4232	2.4453	2.4453	3.7143	3.7143	4.2084	2.6607	2.6607	4.5854	4.5854	5.2910
C3	2.5875	1.4232		1.4003	1.4003	2.4130	2.4130	2.7852	2.1502	2.1502	3.3934	3.3934	3.8678
C4	3.5042	2.4453	1.4003		2.4253	1.3894	2.7900	2.4120	1.0818	3.4021	2.1428	3.8723	3.3918
C5	3.5042	2.4453	1.4003	2.4253		2.7900	1.3894	2.4120	3.4021	1.0818	3.8723	2.1428	3.3918
C6	4.8303	3.7143	2.4130	1.3894	2.7900		2.4136	1.3929	2.1534	3.8718	1.0823	3.3948	2.1490
C7	4.8303	3.7143	2.4130	2.7900	1.3894	2.4136		1.3929	3.8718	2.1534	3.3948	1.0823	2.1490
C8	5.3727	4.2084	2.7852	2.4120	2.4120	1.3929	1.3929		3.3968	3.3968	2.1504	2.1504	1.0826
H9	3.4787	2.6607	2.1502	1.0818	3.4021	2.1534	3.8718	3.3968		4.2897	2.4784	4.9541	4.2911
H10	3.4787	2.6607	2.1502	3.4021	1.0818	3.8718	2.1534	3.3968	4.2897		4.9541	2.4784	4.2911
H11	5.6408	4.5854	3.3934	2.1428	3.8723	1.0823	3.3948	2.1504	2.4784	4.9541		4.2895	2.4765
H12	5.6408	4.5854	3.3934	3.8723	2.1428	3.3948	1.0823	2.1504	4.9541	2.4784	4.2895		2.4765
H13	6.4553	5.2910	3.8678	3.3918	3.3918	2.1490	2.1490	1.0826	4.2911	4.2911	2.4765	2.4765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	120.002
C2	C3	C5	120.002	C3	C4	C6	119.761
C3	C4	H9	119.504	C3	C5	C7	119.761
C3	C5	H10	119.504	C4	C3	C5	119.996
C4	C6	C8	120.200	C4	C6	H11	119.692
C5	C7	C8	120.200	C5	C7	H12	119.692
C6	C4	H9	120.735	C6	C8	C7	120.081
C6	C8	H13	119.959	C7	C5	H10	120.735
C7	C8	H13	119.959	C8	C6	H11	120.107
C8	C7	H12	120.107

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

using model chemistry: B1B95/3-21G*

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	-0.482
2	C	0.315
3	C	-0.044
4	C	-0.164
5	C	-0.164
6	C	-0.206
7	C	-0.206
8	C	-0.201
9	H	0.235
10	H	0.235
11	H	0.228
12	H	0.228
13	H	0.226

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/3-21G*

States and conformations

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