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	hartrees
Energy at 0K	-308.290107
Energy at 298.15K	-308.295007
Nuclear repulsion energy	298.540380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3490	3351	95.66
2	A	3226	3097	4.35
3	A	3214	3086	15.16
4	A	3195	3067	0.26
5	A	2215	2127	9.79
6	A	1661	1594	2.19
7	A	1527	1466	15.00
8	A	1231	1181	1.05
9	A	1201	1153	0.00
10	A	1054	1012	5.19
11	A	1013	972	0.10
12	A	776	745	2.74
13	A	470	451	0.32
14	A	984	944	0.00
15	A	855	820	0.00
16	A	408	392	0.00
17	A	1003	963	0.02
18	A	933	896	3.30
19	A	773	742	51.09
20	A	701	673	38.41
21	A	618	594	65.81
22	A	568	545	4.04
23	A	378	363	5.38
24	A	145	139	2.02
25	A	3222	3094	16.64
26	A	3204	3076	4.77
27	A	1630	1565	1.02
28	A	1478	1419	4.77
29	A	1369	1315	0.52
30	A	1331	1278	0.05
31	A	1184	1137	0.03
32	A	1106	1062	6.04
33	A	664	637	54.10
34	A	631	606	1.01
35	A	533	512	3.63
36	A	159	153	1.46

Atom	y (Å)	z (Å)
C1	0.000	0.592
C2	0.000	2.021
C3	1.212	-0.119
C4	-1.212	-0.119
C5	1.208	-1.511
C6	-1.208	-1.511
C7	0.000	-2.211
C8	0.000	3.234
H9	0.000	4.301
H10	2.150	0.428
H11	-2.150	0.428
H12	2.150	-2.052
H13	-2.150	-2.052
H14	0.000	-3.298

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4286	1.4060	1.4060	2.4258	2.4258	2.8036	2.6414	3.7083	2.1559	2.1559	3.4081	3.4081	3.8900
C2	1.4286		2.4600	2.4600	3.7332	3.7332	4.2322	1.2127	2.2796	2.6753	2.6753	4.6056	4.6056	5.3186
C3	1.4060	2.4600		2.4249	1.3919	2.7920	2.4178	3.5657	4.5834	1.0856	3.4065	2.1479	3.8784	3.4016
C4	1.4060	2.4600	2.4249		2.7920	1.3919	2.4178	3.5657	4.5834	3.4065	1.0856	3.8784	2.1479	3.4016
C5	2.4258	3.7332	1.3919	2.7920		2.4156	1.3959	4.8964	5.9362	2.1564	3.8776	1.0864	3.4013	2.1563
C6	2.4258	3.7332	2.7920	1.3919	2.4156		1.3959	4.8964	5.9362	3.8776	2.1564	3.4013	1.0864	2.1563
C7	2.8036	4.2322	2.4178	2.4178	1.3959	1.3959		5.4450	6.5119	3.4042	3.4042	2.1562	2.1562	1.0864
C8	2.6414	1.2127	3.5657	3.5657	4.8964	4.8964	5.4450		1.0669	3.5342	3.5342	5.7062	5.7062	6.5314
H9	3.7083	2.2796	4.5834	4.5834	5.9362	5.9362	6.5119	1.0669		4.4289	4.4289	6.7065	6.7065	7.5983
H10	2.1559	2.6753	1.0856	3.4065	2.1564	3.8776	3.4042	3.5342	4.4289		4.2993	2.4802	4.9640	4.3017
H11	2.1559	2.6753	3.4065	1.0856	3.8776	2.1564	3.4042	3.5342	4.4289	4.2993		4.9640	2.4802	4.3017
H12	3.4081	4.6056	2.1479	3.8784	1.0864	3.4013	2.1562	5.7062	6.7065	2.4802	4.9640		4.3005	2.4851
H13	3.4081	4.6056	3.8784	2.1479	3.4013	1.0864	2.1562	5.7062	6.7065	4.9640	2.4802	4.3005		2.4851
H14	3.8900	5.3186	3.4016	3.4016	2.1563	2.1563	1.0864	6.5314	7.5983	4.3017	4.3017	2.4851	2.4851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.226
C1	C3	H10	119.273	C1	C4	C6	120.226
C1	C4	H11	119.273	C2	C1	C3	120.417
C2	C1	C4	120.417	C2	C8	H9	180.000
C3	C1	C4	119.167	C3	C5	C7	120.281
C3	C5	H12	119.640	C4	C6	C7	120.281
C4	C6	H13	119.640	C5	C3	H10	120.501
C5	C7	C6	119.820	C5	C7	H14	120.090
C6	C4	H11	120.501	C6	C7	H14	120.090
C7	C5	H12	120.079	C7	C6	H13	120.079

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3PW91/6-31+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	1.245
2	C	-0.000
3	C	-0.080
4	C	-0.080
5	C	-0.148
6	C	-0.148
7	C	-0.146
8	C	-1.684
9	H	0.244
10	H	0.165
11	H	0.165
12	H	0.156
13	H	0.156
14	H	0.154

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)