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	hartrees
Energy at 0K	-308.016725
Energy at 298.15K	-308.021591
HF Energy	-308.016725
Nuclear repulsion energy	299.060558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3340	81.29
2	A	3246	3084	4.65
3	A	3234	3073	16.55
4	A	3214	3054	0.25
5	A	2247	2135	1.96
6	A	1686	1602	1.84
7	A	1548	1471	16.90
8	A	1245	1184	0.98
9	A	1213	1152	0.01
10	A	1067	1014	3.45
11	A	1022	971	0.24
12	A	783	744	2.81
13	A	472	449	0.35
14	A	978	930	0.00
15	A	862	819	0.00
16	A	412	391	0.00
17	A	1006	956	0.10
18	A	937	890	4.03
19	A	778	740	48.02
20	A	708	673	25.16
21	A	598	568	36.74
22	A	559	532	17.47
23	A	377	358	1.63
24	A	146	138	1.21
25	A	3242	3081	17.63
26	A	3223	3063	5.01
27	A	1655	1573	1.09
28	A	1497	1423	5.86
29	A	1382	1314	0.30
30	A	1344	1278	0.00
31	A	1195	1136	0.01
32	A	1118	1062	4.45
33	A	650	618	44.45
34	A	635	603	1.67
35	A	537	510	1.72
36	A	159	151	0.77

Atom	y (Å)	z (Å)
C1	0.000	0.591
C2	0.000	2.018
C3	1.210	-0.119
C4	-1.210	-0.119
C5	1.206	-1.509
C6	-1.206	-1.509
C7	0.000	-2.207
C8	0.000	3.227
H9	0.000	4.294
H10	2.147	0.430
H11	-2.147	0.430
H12	2.148	-2.049
H13	-2.148	-2.049
H14	0.000	-3.293

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4273	1.4030	1.4030	2.4207	2.4207	2.7973	2.6367	3.7039	2.1526	2.1526	3.4034	3.4034	3.8839
C2	1.4273		2.4561	2.4561	3.7269	3.7269	4.2246	1.2094	2.2766	2.6702	2.6702	4.5996	4.5996	5.3112
C3	1.4030	2.4561		2.4201	1.3891	2.7866	2.4127	3.5588	4.5768	1.0857	3.4013	2.1457	3.8732	3.3967
C4	1.4030	2.4561	2.4201		2.7866	1.3891	2.4127	3.5588	4.5768	3.4013	1.0857	3.8732	2.1457	3.3967
C5	2.4207	3.7269	1.3891	2.7866		2.4113	1.3932	4.8869	5.9270	2.1547	3.8723	1.0865	3.3971	2.1538
C6	2.4207	3.7269	2.7866	1.3891	2.4113		1.3932	4.8869	5.9270	3.8723	2.1547	3.3971	1.0865	2.1538
C7	2.7973	4.2246	2.4127	2.4127	1.3932	1.3932		5.4340	6.5012	3.3999	3.3999	2.1539	2.1539	1.0866
C8	2.6367	1.2094	3.5588	3.5588	4.8869	4.8869	5.4340		1.0672	3.5262	3.5262	5.6971	5.6971	6.5206
H9	3.7039	2.2766	4.5768	4.5768	5.9270	5.9270	6.5012	1.0672		4.4208	4.4208	6.6975	6.6975	7.5878
H10	2.1526	2.6702	1.0857	3.4013	2.1547	3.8723	3.3999	3.5262	4.4208		4.2932	2.4791	4.9589	4.2976
H11	2.1526	2.6702	3.4013	1.0857	3.8723	2.1547	3.3999	3.5262	4.4208	4.2932		4.9589	2.4791	4.2976
H12	3.4034	4.5996	2.1457	3.8732	1.0865	3.3971	2.1539	5.6971	6.6975	2.4791	4.9589		4.2962	2.4823
H13	3.4034	4.5996	3.8732	2.1457	3.3971	1.0865	2.1539	5.6971	6.6975	4.9589	2.4791	4.2962		2.4823
H14	3.8839	5.3112	3.3967	3.3967	2.1538	2.1538	1.0866	6.5206	7.5878	4.2976	4.2976	2.4823	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.221
C1	C3	H10	119.206	C1	C4	C6	120.221
C1	C4	H11	119.206	C2	C1	C3	120.403
C2	C1	C4	120.403	C2	C8	H9	180.000
C3	C1	C4	119.194	C3	C5	C7	120.256
C3	C5	H12	119.660	C4	C6	C7	120.256
C4	C6	H13	119.660	C5	C3	H10	120.573
C5	C7	C6	119.853	C5	C7	H14	120.074
C6	C4	H11	120.573	C6	C7	H14	120.074
C7	C5	H12	120.084	C7	C6	H13	120.084

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBE1PBE/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	-0.021
2	C	0.307
3	C	-0.157
4	C	-0.157
5	C	-0.177
6	C	-0.177
7	C	-0.161
8	C	-0.597
9	H	0.242
10	H	0.185
11	H	0.185
12	H	0.176
13	H	0.176
14	H	0.175

<r²>	263.793
(<r²>)^1/2	16.242

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)