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	hartrees
Energy at 0K	-307.929422
Energy at 298.15K	-307.934223
Nuclear repulsion energy	296.267632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3395	74.70
2	A	3166	3122	8.81
3	A	3150	3106	20.96
4	A	3129	3086	0.42
5	A	2159	2129	1.50
6	A	1615	1593	2.02
7	A	1503	1482	16.30
8	A	1218	1201	1.33
9	A	1200	1183	0.08
10	A	1040	1026	3.54
11	A	1007	993	0.00
12	A	769	758	2.75
13	A	471	464	0.18
14	A	957	944	0.00
15	A	842	830	0.00
16	A	404	399	0.00
17	A	988	975	0.12
18	A	915	902	4.04
19	A	768	758	42.18
20	A	698	689	37.39
21	A	593	585	62.17
22	A	560	552	6.49
23	A	367	362	2.18
24	A	142	140	1.31
25	A	3159	3115	28.81
26	A	3138	3095	5.03
27	A	1584	1562	1.28
28	A	1457	1437	5.29
29	A	1364	1345	0.08
30	A	1330	1312	0.05
31	A	1189	1172	0.00
32	A	1093	1078	4.29
33	A	647	638	50.58
34	A	633	624	4.23
35	A	524	517	2.43
36	A	157	154	0.88

Atom	y (Å)	z (Å)
C1	0.000	0.601
C2	0.000	2.032
C3	1.223	-0.120
C4	-1.223	-0.120
C5	1.217	-1.523
C6	-1.217	-1.523
C7	0.000	-2.229
C8	0.000	3.259
H9	0.000	4.331
H10	2.166	0.431
H11	-2.166	0.431
H12	2.166	-2.067
H13	-2.166	-2.067
H14	0.000	-3.322

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4312	1.4193	1.4193	2.4476	2.4476	2.8293	2.6578	3.7300	2.1727	2.1727	3.4362	3.4362	3.9229
C2	1.4312		2.4752	2.4752	3.7573	3.7573	4.2605	1.2266	2.2987	2.6934	2.6934	4.6360	4.6360	5.3541
C3	1.4193	2.4752		2.4451	1.4025	2.8142	2.4371	3.5932	4.6158	1.0929	3.4332	2.1633	3.9078	3.4274
C4	1.4193	2.4752	2.4451		2.8142	1.4025	2.4371	3.5932	4.6158	3.4332	1.0929	3.9078	2.1633	3.4274
C5	2.4476	3.7573	1.4025	2.8142		2.4346	1.4071	4.9338	5.9787	2.1721	3.9071	1.0936	3.4266	2.1725
C6	2.4476	3.7573	2.8142	1.4025	2.4346		1.4071	4.9338	5.9787	3.9071	2.1721	3.4266	1.0936	2.1725
C7	2.8293	4.2605	2.4371	2.4371	1.4071	1.4071		5.4871	6.5593	3.4302	3.4302	2.1718	2.1718	1.0936
C8	2.6578	1.2266	3.5932	3.5932	4.9338	4.9338	5.4871		1.0722	3.5617	3.5617	5.7491	5.7491	6.5807
H9	3.7300	2.2987	4.6158	4.6158	5.9787	5.9787	6.5593	1.0722		4.4607	4.4607	6.7544	6.7544	7.6529
H10	2.1727	2.6934	1.0929	3.4332	2.1721	3.9071	3.4302	3.5617	4.4607		4.3322	2.4982	5.0007	4.3335
H11	2.1727	2.6934	3.4332	1.0929	3.9071	2.1721	3.4302	3.5617	4.4607	4.3322		5.0007	2.4982	4.3335
H12	3.4362	4.6360	2.1633	3.9078	1.0936	3.4266	2.1718	5.7491	6.7544	2.4982	5.0007		4.3316	2.5032
H13	3.4362	4.6360	3.9078	2.1633	3.4266	1.0936	2.1718	5.7491	6.7544	5.0007	2.4982	4.3316		2.5032
H14	3.9229	5.3541	3.4274	3.4274	2.1725	2.1725	1.0936	6.5807	7.6529	4.3335	4.3335	2.5032	2.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.315
C1	C3	H10	119.169	C1	C4	C6	120.315
C1	C4	H11	119.169	C2	C1	C3	120.529
C2	C1	C4	120.529	C2	C8	H9	180.000
C3	C1	C4	118.942	C3	C5	C7	120.321
C3	C5	H12	119.635	C4	C6	C7	120.321
C4	C6	H13	119.635	C5	C3	H10	120.516
C5	C7	C6	119.785	C5	C7	H14	120.107
C6	C4	H11	120.516	C6	C7	H14	120.107
C7	C5	H12	120.044	C7	C6	H13	120.044

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBE/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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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	0.016
2	C	0.087
3	C	-0.078
4	C	-0.078
5	C	-0.153
6	C	-0.153
7	C	-0.120
8	C	-0.489
9	H	0.241
10	H	0.151
11	H	0.151
12	H	0.142
13	H	0.142
14	H	0.140

<r²>	268.482
(<r²>)^1/2	16.385

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)