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	hartrees
Energy at 0K	-306.389246
Energy at 298.15K	-306.394738
Nuclear repulsion energy	300.590975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3289	85.20
2	A	3379	3050	7.59
3	A	3365	3037	25.99
4	A	3343	3017	0.23
5	A	2406	2172	2.31
6	A	1806	1630	1.82
7	A	1660	1499	23.53
8	A	1304	1177	1.64
9	A	1292	1166	0.08
10	A	1126	1016	2.62
11	A	1089	983	0.00
12	A	823	743	4.09
13	A	501	452	0.17
14	A	1104	997	0.00
15	A	957	864	0.00
16	A	452	408	0.00
17	A	1127	1017	0.09
18	A	1050	948	4.82
19	A	859	775	47.11
20	A	788	711	60.20
21	A	770	695	31.86
22	A	615	556	1.76
23	A	415	374	3.61
24	A	159	144	1.51
25	A	3374	3045	29.54
26	A	3354	3027	5.65
27	A	1773	1600	1.20
28	A	1604	1448	8.21
29	A	1463	1320	0.19
30	A	1330	1200	0.78
31	A	1213	1095	2.62
32	A	1179	1064	1.29
33	A	822	742	44.81
34	A	682	616	0.49
35	A	589	531	6.52
36	A	180	162	1.12

Atom	y (Å)	z (Å)
C1	0.000	0.582
C2	0.000	2.025
C3	1.202	-0.121
C4	-1.202	-0.121
C5	1.200	-1.504
C6	-1.200	-1.504
C7	0.000	-2.198
C8	0.000	3.213
H9	0.000	4.270
H10	2.131	0.421
H11	-2.131	0.421
H12	2.133	-2.039
H13	-2.133	-2.039
H14	0.000	-3.273

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4427	1.3926	1.3926	2.4061	2.4061	2.7796	2.6312	3.6877	2.1366	2.1366	3.3787	3.3787	3.8552
C2	1.4427		2.4593	2.4593	3.7267	3.7267	4.2223	1.1885	2.2450	2.6665	2.6665	4.5889	4.5889	5.2979
C3	1.3926	2.4593		2.4048	1.3830	2.7719	2.4000	3.5440	4.5520	1.0748	3.3767	2.1317	3.8472	3.3741
C4	1.3926	2.4593	2.4048		2.7719	1.3830	2.4000	3.5440	4.5520	3.3767	1.0748	3.8472	2.1317	3.3741
C5	2.4061	3.7267	1.3830	2.7719		2.3996	1.3860	4.8670	5.8967	2.1382	3.8466	1.0754	3.3752	2.1379
C6	2.4061	3.7267	2.7719	1.3830	2.3996		1.3860	4.8670	5.8967	3.8466	2.1382	3.3752	1.0754	2.1379
C7	2.7796	4.2223	2.4000	2.4000	1.3860	1.3860		5.4108	6.4674	3.3761	3.3761	2.1386	2.1386	1.0756
C8	2.6312	1.1885	3.5440	3.5440	4.8670	4.8670	5.4108		1.0565	3.5119	3.5119	5.6682	5.6682	6.4864
H9	3.6877	2.2450	4.5520	4.5520	5.8967	5.8967	6.4674	1.0565		4.3988	4.3988	6.6590	6.6590	7.5429
H10	2.1366	2.6665	1.0748	3.3767	2.1382	3.8466	3.3761	3.5119	4.3988		4.2611	2.4599	4.9220	4.2648
H11	2.1366	2.6665	3.3767	1.0748	3.8466	2.1382	3.3761	3.5119	4.3988	4.2611		4.9220	2.4599	4.2648
H12	3.3787	4.5889	2.1317	3.8472	1.0754	3.3752	2.1386	5.6682	6.6590	2.4599	4.9220		4.2654	2.4643
H13	3.3787	4.5889	3.8472	2.1317	3.3752	1.0754	2.1386	5.6682	6.6590	4.9220	2.4599	4.2654		2.4643
H14	3.8552	5.2979	3.3741	3.3741	2.1379	2.1379	1.0756	6.4864	7.5429	4.2648	4.2648	2.4643	2.4643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.192
C1	C3	H10	119.422	C1	C4	C6	120.192
C1	C4	H11	119.422	C2	C1	C3	120.299
C2	C1	C4	120.299	C2	C8	H9	180.000
C3	C1	C4	119.403	C3	C5	C7	120.153
C3	C5	H12	119.721	C4	C6	C7	120.153
C4	C6	H13	119.721	C5	C3	H10	120.387
C5	C7	C6	119.908	C5	C7	H14	120.046
C6	C4	H11	120.387	C6	C7	H14	120.046
C7	C5	H12	120.126	C7	C6	H13	120.126

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: HF/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	-0.041
2	C	0.134
3	C	-0.118
4	C	-0.118
5	C	-0.153
6	C	-0.153
7	C	-0.142
8	C	-0.478
9	H	0.261
10	H	0.170
11	H	0.170
12	H	0.155
13	H	0.155
14	H	0.154

<r²>	262.353
(<r²>)^1/2	16.197

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)