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	hartrees
Energy at 0K	-324.352737
Energy at 298.15K	-324.357617
Nuclear repulsion energy	300.152660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3080	2.73
2	A₁	3232	3068	12.25
3	A₁	3213	3050	0.07
4	A₁	2374	2253	26.35
5	A₁	1678	1593	0.96
6	A₁	1542	1463	8.68
7	A₁	1235	1172	0.48
8	A₁	1210	1148	1.07
9	A₁	1061	1007	2.54
10	A₁	1016	964	0.78
11	A₁	773	734	2.07
12	A₁	460	436	0.00
13	A₂	981	932	0.00
14	A₂	862	818	0.00
15	A₂	406	385	0.00
16	B₁	1012	960	0.04
17	B₁	943	895	2.57
18	B₁	776	737	37.24
19	B₁	703	667	26.34
20	B₁	571	542	15.60
21	B₁	389	369	0.98
22	B₁	147	139	2.01
23	B₂	3242	3077	9.58
24	B₂	3224	3061	4.84
25	B₂	1655	1571	0.81
26	B₂	1495	1419	7.18
27	B₂	1380	1310	2.09
28	B₂	1347	1278	0.05
29	B₂	1195	1134	0.10
30	B₂	1116	1060	3.30
31	B₂	629	597	0.14
32	B₂	558	530	0.13
33	B₂	158	150	4.35

Atom	y (Å)	z (Å)
N1	0.000	3.198
C2	0.000	2.037
C3	0.000	0.606
C4	1.213	-0.091
C5	-1.213	-0.091
C6	1.206	-1.479
C7	-1.206	-1.479
C8	0.000	-2.172
H9	2.147	0.460
H10	-2.147	0.460
H11	2.146	-2.020
H12	-2.146	-2.020
H13	0.000	-3.257

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1613	2.5924	3.5056	3.5056	4.8297	4.8297	5.3703	3.4799	3.4799	5.6425	5.6425	6.4554
C2	1.1613		1.4311	2.4493	2.4493	3.7166	3.7166	4.2090	2.6642	2.6642	4.5898	4.5898	5.2942
C3	2.5924	1.4311		1.3989	1.3989	2.4082	2.4082	2.7779	2.1520	2.1520	3.3915	3.3915	3.8630
C4	3.5056	2.4493	1.3989		2.4263	1.3877	2.7892	2.4090	1.0840	3.4050	2.1432	3.8740	3.3909
C5	3.5056	2.4493	1.3989	2.4263		2.7892	1.3877	2.4090	3.4050	1.0840	3.8740	2.1432	3.3909
C6	4.8297	3.7166	2.4082	1.3877	2.7892		2.4127	1.3915	2.1543	3.8732	1.0848	3.3961	2.1493
C7	4.8297	3.7166	2.4082	2.7892	1.3877	2.4127		1.3915	3.8732	2.1543	3.3961	1.0848	2.1493
C8	5.3703	4.2090	2.7779	2.4090	2.4090	1.3915	1.3915		3.3964	3.3964	2.1516	2.1516	1.0852
H9	3.4799	2.6642	2.1520	1.0840	3.4050	2.1543	3.8732	3.3964		4.2941	2.4797	4.9580	4.2924
H10	3.4799	2.6642	2.1520	3.4050	1.0840	3.8732	2.1543	3.3964	4.2941		4.9580	2.4797	4.2924
H11	5.6425	4.5898	3.3915	2.1432	3.8740	1.0848	3.3961	2.1516	2.4797	4.9580		4.2926	2.4773
H12	5.6425	4.5898	3.3915	3.8740	2.1432	3.3961	1.0848	2.1516	4.9580	2.4797	4.2926		2.4773
H13	6.4554	5.2942	3.8630	3.3909	3.3909	2.1493	2.1493	1.0852	4.2924	4.2924	2.4773	2.4773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.865
C2	C3	C5	119.865	C3	C4	C6	119.586
C3	C4	H9	119.623	C3	C5	C7	119.586
C3	C5	H10	119.623	C4	C3	C5	120.270
C4	C6	C8	120.176	C4	C6	H11	119.675
C5	C7	C8	120.176	C5	C7	H12	119.675
C6	C4	H9	120.791	C6	C8	C7	120.206
C6	C8	H13	119.897	C7	C5	H10	120.791
C7	C8	H13	119.897	C8	C6	H11	120.149
C8	C7	H12	120.149

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

using model chemistry: B1B95/6-31G*

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	-0.462
2	C	0.246
3	C	0.063
4	C	-0.135
5	C	-0.135
6	C	-0.162
7	C	-0.162
8	C	-0.137
9	H	0.185
10	H	0.185
11	H	0.172
12	H	0.172
13	H	0.170

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G*

States and conformations

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