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	hartrees
Energy at 0K	-308.009774
Energy at 298.15K	-308.014397
Nuclear repulsion energy	296.728936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3417	3378	95.34
2	A	3147	3111	4.31
3	A	3136	3100	15.82
4	A	3117	3081	0.30
5	A	2144	2120	10.34
6	A	1602	1584	2.32
7	A	1476	1460	12.81
8	A	1199	1185	1.28
9	A	1166	1153	0.02
10	A	1025	1013	5.06
11	A	983	972	0.08
12	A	756	748	2.45
13	A	458	452	0.33
14	A	940	929	0.00
15	A	820	811	0.00
16	A	394	390	0.00
17	A	960	949	0.01
18	A	893	883	2.84
19	A	744	735	46.54
20	A	678	670	39.32
21	A	554	548	15.48
22	A	542	536	51.80
23	A	363	359	4.27
24	A	140	138	1.86
25	A	3144	3108	17.86
26	A	3126	3090	5.07
27	A	1572	1554	0.96
28	A	1431	1415	3.90
29	A	1349	1333	0.21
30	A	1291	1276	0.00
31	A	1151	1138	0.01
32	A	1074	1062	6.21
33	A	613	606	0.83
34	A	605	598	55.72
35	A	511	505	0.84
36	A	151	150	1.29

Atom	y (Å)	z (Å)
C1	0.000	0.598
C2	0.000	2.028
C3	1.221	-0.120
C4	-1.221	-0.120
C5	1.215	-1.520
C6	-1.215	-1.520
C7	0.000	-2.224
C8	0.000	3.252
H9	0.000	4.326
H10	2.164	0.432
H11	-2.164	0.432
H12	2.164	-2.064
H13	-2.164	-2.064
H14	0.000	-3.319

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4298	1.4162	1.4162	2.4420	2.4420	2.8227	2.6541	3.7278	2.1708	2.1708	3.4313	3.4313	3.9169
C2	1.4298		2.4705	2.4705	3.7503	3.7503	4.2525	1.2243	2.2980	2.6892	2.6892	4.6294	4.6294	5.3467
C3	1.4162	2.4705		2.4413	1.4002	2.8096	2.4330	3.5862	4.6104	1.0934	3.4298	2.1614	3.9038	3.4239
C4	1.4162	2.4705	2.4413		2.8096	1.4002	2.4330	3.5862	4.6104	3.4298	1.0934	3.9038	2.1614	3.4239
C5	2.4420	3.7503	1.4002	2.8096		2.4304	1.4046	4.9245	5.9710	2.1708	3.9030	1.0943	3.4232	2.1707
C6	2.4420	3.7503	2.8096	1.4002	2.4304		1.4046	4.9245	5.9710	3.9030	2.1708	3.4232	1.0943	2.1707
C7	2.8227	4.2525	2.4330	2.4330	1.4046	1.4046		5.4768	6.5505	3.4268	3.4268	2.1704	2.1704	1.0942
C8	2.6541	1.2243	3.5862	3.5862	4.9245	4.9245	5.4768		1.0738	3.5550	3.5550	5.7403	5.7403	6.5710
H9	3.7278	2.2980	4.6104	4.6104	5.9710	5.9710	6.5505	1.0738		4.4550	4.4550	6.7469	6.7469	7.6447
H10	2.1708	2.6892	1.0934	3.4298	2.1708	3.9030	3.4268	3.5550	4.4550		4.3290	2.4965	4.9972	4.3306
H11	2.1708	2.6892	3.4298	1.0934	3.9030	2.1708	3.4268	3.5550	4.4550	4.3290		4.9972	2.4965	4.3306
H12	3.4313	4.6294	2.1614	3.9038	1.0943	3.4232	2.1704	5.7403	6.7469	2.4965	4.9972		4.3290	2.5017
H13	3.4313	4.6294	3.9038	2.1614	3.4232	1.0943	2.1704	5.7403	6.7469	4.9972	2.4965	4.3290		2.5017
H14	3.9169	5.3467	3.4239	3.4239	2.1707	2.1707	1.0942	6.5710	7.6447	4.3306	4.3306	2.5017	2.5017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.243
C1	C3	H10	119.211	C1	C4	C6	120.243
C1	C4	H11	119.211	C2	C1	C3	120.466
C2	C1	C4	120.466	C2	C8	H9	180.000
C3	C1	C4	119.068	C3	C5	C7	120.326
C3	C5	H12	119.605	C4	C6	C7	120.326
C4	C6	H13	119.605	C5	C3	H10	120.546
C5	C7	C6	119.795	C5	C7	H14	120.103
C6	C4	H11	120.546	C6	C7	H14	120.103
C7	C5	H12	120.070	C7	C6	H13	120.070

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBE/6-31+G**

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	1.555
2	C	0.046
3	C	-0.094
4	C	-0.094
5	C	-0.146
6	C	-0.146
7	C	-0.121
8	C	-1.967
9	H	0.221
10	H	0.154
11	H	0.154
12	H	0.147
13	H	0.147
14	H	0.145

<r²>	268.518
(<r²>)^1/2	16.387

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)