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	hartrees
Energy at 0K	-322.564756
Energy at 298.15K	-322.569966
HF Energy	-322.564756
Nuclear repulsion energy	299.597744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3070	0.62
2	A₁	3225	3055	2.33
3	A₁	3202	3033	0.34
4	A₁	2381	2255	11.50
5	A₁	1670	1582	0.63
6	A₁	1558	1476	15.42
7	A₁	1251	1184	0.03
8	A₁	1241	1175	1.61
9	A₁	1076	1019	3.41
10	A₁	1047	992	0.01
11	A₁	792	750	2.25
12	A₁	480	455	0.07
13	A₂	1051	995	0.00
14	A₂	904	856	0.00
15	A₂	425	403	0.00
16	B₁	1084	1027	0.13
17	B₁	1006	952	4.01
18	B₁	833	789	31.91
19	B₁	743	704	59.48
20	B₁	638	604	26.76
21	B₁	416	394	0.03
22	B₁	155	147	0.77
23	B₂	3238	3067	1.00
24	B₂	3221	3051	1.50
25	B₂	1644	1557	1.65
26	B₂	1514	1434	10.68
27	B₂	1399	1325	0.43
28	B₂	1310	1241	2.79
29	B₂	1234	1169	0.44
30	B₂	1132	1072	3.55
31	B₂	666	630	0.11
32	B₂	611	579	0.00
33	B₂	179	170	3.19

Atom	y (Å)	z (Å)
N1	0.000	3.203
C2	0.000	2.041
C3	0.000	0.609
C4	1.215	-0.090
C5	-1.215	-0.090
C6	1.210	-1.482
C7	-1.210	-1.482
C8	0.000	-2.179
H9	2.147	0.461
H10	-2.147	0.461
H11	2.148	-2.023
H12	-2.148	-2.023
H13	0.000	-3.262

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1620	2.5932	3.5093	3.5093	4.8384	4.8384	5.3815	3.4816	3.4816	5.6494	5.6494	6.4642
C2	1.1620		1.4312	2.4523	2.4523	3.7247	3.7247	4.2195	2.6649	2.6649	4.5960	4.5960	5.3022
C3	2.5932	1.4312		1.4016	1.4016	2.4162	2.4162	2.7883	2.1517	2.1517	3.3971	3.3971	3.8710
C4	3.5093	2.4523	1.4016		2.4297	1.3925	2.7961	2.4168	1.0826	3.4063	2.1463	3.8785	3.3966
C5	3.5093	2.4523	1.4016	2.4297		2.7961	1.3925	2.4168	3.4063	1.0826	3.8785	2.1463	3.3966
C6	4.8384	3.7247	2.4162	1.3925	2.7961		2.4197	1.3962	2.1576	3.8786	1.0825	3.4008	2.1518
C7	4.8384	3.7247	2.4162	2.7961	1.3925	2.4197		1.3962	3.8786	2.1576	3.4008	1.0825	2.1518
C8	5.3815	4.2195	2.7883	2.4168	2.4168	1.3962	1.3962		3.4029	3.4029	2.1534	2.1534	1.0827
H9	3.4816	2.6649	2.1517	1.0826	3.4063	2.1576	3.8786	3.4029		4.2932	2.4841	4.9610	4.2975
H10	3.4816	2.6649	2.1517	3.4063	1.0826	3.8786	2.1576	3.4029	4.2932		4.9610	2.4841	4.2975
H11	5.6494	4.5960	3.3971	2.1463	3.8785	1.0825	3.4008	2.1534	2.4841	4.9610		4.2954	2.4794
H12	5.6494	4.5960	3.3971	3.8785	2.1463	3.4008	1.0825	2.1534	4.9610	2.4841	4.2954		2.4794
H13	6.4642	5.3022	3.8710	3.3966	3.3966	2.1518	2.1518	1.0827	4.2975	4.2975	2.4794	2.4794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.918
C2	C3	C5	119.918	C3	C4	C6	119.714
C3	C4	H9	119.479	C3	C5	C7	119.714
C3	C5	H10	119.479	C4	C3	C5	120.164
C4	C6	C8	120.143	C4	C6	H11	119.753
C5	C7	C8	120.143	C5	C7	H12	119.753
C6	C4	H9	120.808	C6	C8	C7	120.123
C6	C8	H13	119.939	C7	C5	H10	120.808
C7	C8	H13	119.939	C8	C6	H11	120.103
C8	C7	H12	120.103

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

using model chemistry: M06-2X/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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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	-0.447
2	C	0.286
3	C	-0.055
4	C	-0.162
5	C	-0.162
6	C	-0.202
7	C	-0.202
8	C	-0.202
9	H	0.234
10	H	0.234
11	H	0.227
12	H	0.227
13	H	0.226

<r²>	256.711
(<r²>)^1/2	16.022

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

using model chemistry: M06-2X/3-21G*

States and conformations

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