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	hartrees
Energy at 0K	-304.597164
Energy at 298.15K	-304.601674
Nuclear repulsion energy	295.304490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3680	3284	183.60
2	A	3479	3105	3.14
3	A	3465	3092	6.09
4	A	3449	3078	0.05
5	A	2374	2118	33.43
6	A	1738	1551	3.07
7	A	1617	1443	26.73
8	A	1276	1138	2.44
9	A	1256	1121	0.31
10	A	1099	981	0.00
11	A	1054	940	0.53
12	A	800	714	1.79
13	A	481	430	0.11
14	A	1039	927	0.00
15	A	903	806	0.00
16	A	422	376	0.00
17	A	1056	943	0.01
18	A	978	872	1.49
19	A	803	717	21.62
20	A	735	656	5.29
21	A	720	643	21.83
22	A	565	504	2.72
23	A	375	334	0.74
24	A	144	129	0.65
25	A	3472	3098	13.63
26	A	3458	3086	0.01
27	A	1710	1526	0.92
28	A	1561	1393	13.82
29	A	1411	1259	0.54
30	A	1326	1183	0.03
31	A	1243	1109	0.01
32	A	1156	1032	0.01
33	A	751	670	17.75
34	A	655	584	0.05
35	A	550	491	1.16
36	A	162	144	0.53

Atom	y (Å)	z (Å)
C1	0.000	0.599
C2	0.000	2.058
C3	1.226	-0.123
C4	-1.226	-0.123
C5	1.221	-1.529
C6	-1.221	-1.529
C7	0.000	-2.235
C8	0.000	3.265
H9	0.000	4.345
H10	2.176	0.428
H11	-2.176	0.428
H12	2.172	-2.077
H13	-2.172	-2.077
H14	0.000	-3.334

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4587	1.4230	1.4230	2.4536	2.4536	2.8343	2.6662	3.7460	2.1828	2.1828	3.4472	3.4472	3.9327
C2	1.4587		2.5021	2.5021	3.7892	3.7892	4.2930	1.2075	2.2873	2.7188	2.7188	4.6712	4.6712	5.3914
C3	1.4230	2.5021		2.4518	1.4061	2.8217	2.4418	3.6036	4.6336	1.0985	3.4464	2.1712	3.9201	3.4363
C4	1.4230	2.5021	2.4518		2.8217	1.4061	2.4418	3.6036	4.6336	3.4464	1.0985	3.9201	2.1712	3.4363
C5	2.4536	3.7892	1.4061	2.8217		2.4411	1.4099	4.9477	6.0000	2.1781	3.9202	1.0984	3.4369	2.1782
C6	2.4536	3.7892	2.8217	1.4061	2.4411		1.4099	4.9477	6.0000	3.9202	2.1781	3.4369	1.0984	2.1782
C7	2.8343	4.2930	2.4418	2.4418	1.4099	1.4099		5.5005	6.5803	3.4391	3.4391	2.1781	2.1781	1.0984
C8	2.6662	1.2075	3.6036	3.6036	4.9477	4.9477	5.5005		1.0798	3.5758	3.5758	5.7675	5.7675	6.5989
H9	3.7460	2.2873	4.6336	4.6336	6.0000	6.0000	6.5803	1.0798		4.4811	4.4811	6.7800	6.7800	7.6787
H10	2.1828	2.7188	1.0985	3.4464	2.1781	3.9202	3.4391	3.5758	4.4811		4.3521	2.5053	5.0186	4.3456
H11	2.1828	2.7188	3.4464	1.0985	3.9202	2.1781	3.4391	3.5758	4.4811	4.3521		5.0186	2.5053	4.3456
H12	3.4472	4.6712	2.1712	3.9201	1.0984	3.4369	2.1781	5.7675	6.7800	2.5053	5.0186		4.3449	2.5095
H13	3.4472	4.6712	3.9201	2.1712	3.4369	1.0984	2.1781	5.7675	6.7800	5.0186	2.5053	4.3449		2.5095
H14	3.9327	5.3914	3.4363	3.4363	2.1782	2.1782	1.0984	6.5989	7.6787	4.3456	4.3456	2.5095	2.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.292
C1	C3	H10	119.366	C1	C4	C6	120.292
C1	C4	H11	119.366	C2	C1	C3	120.512
C2	C1	C4	120.512	C2	C8	H9	180.000
C3	C1	C4	118.976	C3	C5	C7	120.257
C3	C5	H12	119.710	C4	C6	C7	120.257
C4	C6	H13	119.710	C5	C3	H10	120.341
C5	C7	C6	119.925	C5	C7	H14	120.038
C6	C4	H11	120.341	C6	C7	H14	120.038
C7	C5	H12	120.033	C7	C6	H13	120.033

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/STO-3G

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	C	-0.007
2	C	-0.042
3	C	-0.068
4	C	-0.068
5	C	-0.077
6	C	-0.077
7	C	-0.075
8	C	-0.129
9	H	0.117
10	H	0.088
11	H	0.088
12	H	0.083
13	H	0.083
14	H	0.083

<r²>	268.838
(<r²>)^1/2	16.396

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)