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	hartrees
Energy at 0K	-324.418525
Energy at 298.15K	-324.423444
Nuclear repulsion energy	300.875085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3091	3.23
2	A₁	3212	3079	15.91
3	A₁	3192	3060	0.07
4	A₁	2362	2265	26.07
5	A₁	1669	1600	0.86
6	A₁	1534	1470	10.02
7	A₁	1231	1180	0.62
8	A₁	1205	1155	0.99
9	A₁	1056	1012	3.53
10	A₁	1017	975	0.61
11	A₁	772	740	2.18
12	A₁	461	442	0.00
13	A₂	977	936	0.00
14	A₂	855	820	0.00
15	A₂	404	387	0.00
16	B₁	1006	964	0.05
17	B₁	939	900	3.01
18	B₁	775	743	41.89
19	B₁	702	673	39.60
20	B₁	574	550	20.03
21	B₁	389	373	0.43
22	B₁	146	140	1.48
23	B₂	3222	3088	13.67
24	B₂	3203	3070	5.77
25	B₂	1645	1577	0.97
26	B₂	1487	1426	7.93
27	B₂	1369	1312	1.95
28	B₂	1341	1286	0.34
29	B₂	1189	1140	0.17
30	B₂	1111	1065	4.32
31	B₂	632	606	0.19
32	B₂	568	544	0.16
33	B₂	161	154	4.19

Atom	y (Å)	z (Å)
N1	0.000	3.187
C2	0.000	2.034
C3	0.000	0.606
C4	1.210	-0.090
C5	-1.210	-0.090
C6	1.204	-1.475
C7	-1.204	-1.475
C8	0.000	-2.168
H9	2.144	0.459
H10	-2.144	0.459
H11	2.143	-2.016
H12	-2.143	-2.016
H13	0.000	-3.251

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1537	2.5813	3.4937	3.4937	4.8153	4.8153	5.3549	3.4699	3.4699	5.6272	5.6272	6.4387
C2	1.1537		1.4276	2.4443	2.4443	3.7095	3.7095	4.2012	2.6599	2.6599	4.5815	4.5815	5.2850
C3	2.5813	1.4276		1.3961	1.3961	2.4042	2.4042	2.7736	2.1486	2.1486	3.3861	3.3861	3.8575
C4	3.4937	2.4443	1.3961		2.4204	1.3851	2.7831	2.4043	1.0827	3.3983	2.1398	3.8666	3.3851
C5	3.4937	2.4443	1.3961	2.4204		2.7831	1.3851	2.4043	3.3983	1.0827	3.8666	2.1398	3.3851
C6	4.8153	3.7095	2.4042	1.3851	2.7831		2.4076	1.3887	2.1500	3.8657	1.0835	3.3898	2.1458
C7	4.8153	3.7095	2.4042	2.7831	1.3851	2.4076		1.3887	3.8657	2.1500	3.3898	1.0835	2.1458
C8	5.3549	4.2012	2.7736	2.4043	2.4043	1.3887	1.3887		3.3900	3.3900	2.1479	2.1479	1.0838
H9	3.4699	2.6599	2.1486	1.0827	3.3983	2.1500	3.8657	3.3900		4.2871	2.4747	4.9492	4.2848
H10	3.4699	2.6599	2.1486	3.3983	1.0827	3.8657	2.1500	3.3900	4.2871		4.9492	2.4747	4.2848
H11	5.6272	4.5815	3.3861	2.1398	3.8666	1.0835	3.3898	2.1479	2.4747	4.9492		4.2852	2.4732
H12	5.6272	4.5815	3.3861	3.8666	2.1398	3.3898	1.0835	2.1479	4.9492	2.4747	4.2852		2.4732
H13	6.4387	5.2850	3.8575	3.3851	3.3851	2.1458	2.1458	1.0838	4.2848	4.2848	2.4732	2.4732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.907
C2	C3	C5	119.907	C3	C4	C6	119.642
C3	C4	H9	119.641	C3	C5	C7	119.642
C3	C5	H10	119.641	C4	C3	C5	120.186
C4	C6	C8	120.175	C4	C6	H11	119.684
C5	C7	C8	120.175	C5	C7	H12	119.684
C6	C4	H9	120.717	C6	C8	C7	120.180
C6	C8	H13	119.910	C7	C5	H10	120.717
C7	C8	H13	119.910	C8	C6	H11	120.141
C8	C7	H12	120.141

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

using model chemistry: B1B95/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.247
2	C	0.046
3	C	-0.002
4	C	-0.153
5	C	-0.153
6	C	-0.211
7	C	-0.211
8	C	-0.178
9	H	0.230
10	H	0.230
11	H	0.216
12	H	0.216
13	H	0.215

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

States and conformations

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