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	hartrees
Energy at 0K	-322.313062
Energy at 298.15K	-322.318553
Nuclear repulsion energy	301.255116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3402	3072	7.55
2	A₁	3385	3056	15.95
3	A₁	3365	3039	0.01
4	A₁	2546	2299	52.15
5	A₁	1809	1634	0.76
6	A₁	1677	1514	21.53
7	A₁	1329	1200	1.53
8	A₁	1320	1192	0.11
9	A₁	1145	1034	3.25
10	A₁	1111	1003	0.06
11	A₁	838	757	4.57
12	A₁	510	461	0.24
13	A₂	1158	1045	0.00
14	A₂	992	896	0.00
15	A₂	462	418	0.00
16	B₁	1193	1077	0.10
17	B₁	1103	996	6.25
18	B₁	892	805	61.10
19	B₁	794	717	50.14
20	B₁	631	570	16.77
21	B₁	429	387	0.74
22	B₁	162	146	2.12
23	B₂	3395	3065	19.06
24	B₂	3376	3048	3.00
25	B₂	1777	1604	1.03
26	B₂	1624	1467	11.28
27	B₂	1502	1356	0.50
28	B₂	1372	1239	4.41
29	B₂	1287	1162	4.29
30	B₂	1204	1087	2.53
31	B₂	708	639	0.08
32	B₂	619	559	0.01
33	B₂	187	169	5.16

Atom	y (Å)	z (Å)
N1	0.000	3.187
C2	0.000	2.040
C3	0.000	0.604
C4	1.207	-0.091
C5	-1.207	-0.091
C6	1.203	-1.476
C7	-1.203	-1.476
C8	0.000	-2.168
H9	2.133	0.450
H10	-2.133	0.450
H11	2.133	-2.011
H12	-2.133	-2.011
H13	0.000	-3.241

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1479	2.5829	3.4937	3.4937	4.8162	4.8162	5.3554	3.4700	3.4700	5.6187	5.6187	6.4280
C2	1.1479		1.4350	2.4488	2.4488	3.7158	3.7158	4.2075	2.6598	2.6598	4.5775	4.5775	5.2802
C3	2.5829	1.4350		1.3932	1.3932	2.4034	2.4034	2.7725	2.1382	2.1382	3.3746	3.3746	3.8451
C4	3.4937	2.4488	1.3932		2.4143	1.3849	2.7800	2.4023	1.0720	3.3833	2.1311	3.8522	3.3730
C5	3.4937	2.4488	1.3932	2.4143		2.7800	1.3849	2.4023	3.3833	1.0720	3.8522	2.1311	3.3730
C6	4.8162	3.7158	2.4034	1.3849	2.7800		2.4067	1.3882	2.1385	3.8520	1.0721	3.3786	2.1359
C7	4.8162	3.7158	2.4034	2.7800	1.3849	2.4067		1.3882	3.8520	2.1385	3.3786	1.0721	2.1359
C8	5.3554	4.2075	2.7725	2.4023	2.4023	1.3882	1.3882		3.3767	3.3767	2.1384	2.1384	1.0726
H9	3.4700	2.6598	2.1382	1.0720	3.3833	2.1385	3.8520	3.3767		4.2652	2.4609	4.9242	4.2625
H10	3.4700	2.6598	2.1382	3.3833	1.0720	3.8520	2.1385	3.3767	4.2652		4.9242	2.4609	4.2625
H11	5.6187	4.5775	3.3746	2.1311	3.8522	1.0721	3.3786	2.1384	2.4609	4.9242		4.2652	2.4618
H12	5.6187	4.5775	3.3746	3.8522	2.1311	3.3786	1.0721	2.1384	4.9242	2.4609	4.2652		2.4618
H13	6.4280	5.2802	3.8451	3.3730	3.3730	2.1359	2.1359	1.0726	4.2625	4.2625	2.4618	2.4618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.952
C2	C3	C5	119.952	C3	C4	C6	119.794
C3	C4	H9	119.730	C3	C5	C7	119.794
C3	C5	H10	119.730	C4	C3	C5	120.097
C4	C6	C8	120.060	C4	C6	H11	119.765
C5	C7	C8	120.060	C5	C7	H12	119.765
C6	C4	H9	120.476	C6	C8	C7	120.196
C6	C8	H13	119.902	C7	C5	H10	120.476
C7	C8	H13	119.902	C8	C6	H11	120.176
C8	C7	H12	120.176

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

using model chemistry: HF/6-31G

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	-0.282
2	C	0.020
3	C	0.007
4	C	-0.139
5	C	-0.139
6	C	-0.212
7	C	-0.212
8	C	-0.175
9	H	0.242
10	H	0.242
11	H	0.217
12	H	0.217
13	H	0.216

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-31G

States and conformations

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