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	hartrees
Energy at 0K	-324.387078
Energy at 298.15K	-324.391898
HF Energy	-324.387078
Nuclear repulsion energy	299.415741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3106	3.18
2	A₁	3142	3094	13.42
3	A₁	3124	3076	0.05
4	A₁	2252	2218	28.36
5	A₁	1601	1577	0.65
6	A₁	1491	1468	6.50
7	A₁	1198	1180	0.29
8	A₁	1177	1159	0.84
9	A₁	1029	1014	3.45
10	A₁	1000	985	0.11
11	A₁	761	749	1.62
12	A₁	458	451	0.00
13	A₂	965	950	0.00
14	A₂	834	821	0.00
15	A₂	394	388	0.00
16	B₁	985	970	0.03
17	B₁	919	905	2.66
18	B₁	754	743	38.10
19	B₁	684	673	31.92
20	B₁	550	541	16.07
21	B₁	375	370	0.48
22	B₁	137	135	1.82
23	B₂	3152	3104	12.10
24	B₂	3134	3086	5.21
25	B₂	1575	1551	0.95
26	B₂	1446	1424	5.56
27	B₂	1338	1317	1.36
28	B₂	1310	1290	0.29
29	B₂	1164	1147	0.06
30	B₂	1083	1066	3.97
31	B₂	627	618	0.12
32	B₂	555	546	0.20
33	B₂	160	157	4.37

Atom	y (Å)	z (Å)
N1	0.000	3.203
C2	0.000	2.041
C3	0.000	0.612
C4	1.217	-0.090
C5	-1.217	-0.090
C6	1.210	-1.482
C7	-1.210	-1.482
C8	0.000	-2.179
H9	2.152	0.460
H10	-2.152	0.460
H11	2.151	-2.024
H12	-2.151	-2.024
H13	0.000	-3.265

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1623	2.5914	3.5112	3.5112	4.8388	4.8388	5.3820	3.4865	3.4865	5.6519	5.6519	6.4677
C2	1.1623		1.4291	2.4543	2.4543	3.7249	3.7249	4.2197	2.6702	2.6702	4.5984	4.5984	5.3054
C3	2.5914	1.4291		1.4051	1.4051	2.4183	2.4183	2.7906	2.1571	2.1571	3.4015	3.4015	3.8763
C4	3.5112	2.4543	1.4051		2.4342	1.3916	2.7979	2.4173	1.0845	3.4135	2.1468	3.8833	3.3995
C5	3.5112	2.4543	1.4051	2.4342		2.7979	1.3916	2.4173	3.4135	1.0845	3.8833	2.1468	3.3995
C6	4.8388	3.7249	2.4183	1.3916	2.7979		2.4203	1.3964	2.1580	3.8824	1.0854	3.4042	2.1545
C7	4.8388	3.7249	2.4183	2.7979	1.3916	2.4203		1.3964	3.8824	2.1580	3.4042	1.0854	2.1545
C8	5.3820	4.2197	2.7906	2.4173	2.4173	1.3964	1.3964		3.4048	3.4048	2.1563	2.1563	1.0857
H9	3.4865	2.6702	2.1571	1.0845	3.4135	2.1580	3.8824	3.4048		4.3035	2.4833	4.9678	4.3013
H10	3.4865	2.6702	2.1571	3.4135	1.0845	3.8824	2.1580	3.4048	4.3035		4.9678	2.4833	4.3013
H11	5.6519	4.5984	3.4015	2.1468	3.8833	1.0854	3.4042	2.1563	2.4833	4.9678		4.3015	2.4831
H12	5.6519	4.5984	3.4015	3.8833	2.1468	3.4042	1.0854	2.1563	4.9678	2.4833	4.3015		2.4831
H13	6.4677	5.3054	3.8763	3.3995	3.3995	2.1545	2.1545	1.0857	4.3013	4.3013	2.4831	2.4831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.979
C2	C3	C5	119.979	C3	C4	C6	119.691
C3	C4	H9	119.539	C3	C5	C7	119.691
C3	C5	H10	119.539	C4	C3	C5	120.042
C4	C6	C8	120.224	C4	C6	H11	119.644
C5	C7	C8	120.224	C5	C7	H12	119.644
C6	C4	H9	120.770	C6	C8	C7	120.127
C6	C8	H13	119.936	C7	C5	H10	120.770
C7	C8	H13	119.936	C8	C6	H11	120.132
C8	C7	H12	120.132

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.857
2	C	0.902
3	C	1.502
4	C	-0.951
5	C	-0.951
6	C	-0.337
7	C	-0.337
8	C	-0.054
9	H	-0.082
10	H	-0.082
11	H	0.435
12	H	0.435
13	H	0.375

<r²>	257.373
(<r²>)^1/2	16.043

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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