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	hartrees
Energy at 0K	-307.187776
Energy at 298.15K	-307.192903
HF Energy	-306.377974
Nuclear repulsion energy	300.353972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3338	76.04
2	A	3347	3091	7.39
3	A	3333	3079	16.55
4	A	3314	3061	0.36
5	A	2354	2174	0.63
6	A	1773	1638	2.21
7	A	1625	1501	21.67
8	A	1291	1193	1.08
9	A	1273	1176	0.05
10	A	1112	1027	3.18
11	A	1069	988	0.24
12	A	812	750	3.09
13	A	492	454	0.21
14	A	1013	936	0.00
15	A	906	837	0.00
16	A	428	395	0.00
17	A	1012	935	0.15
18	A	967	893	3.06
19	A	797	736	88.87
20	A	692	639	0.00
21	A	652	602	41.93
22	A	565	522	9.65
23	A	391	361	1.70
24	A	153	142	1.36
25	A	3341	3086	21.49
26	A	3324	3070	3.47
27	A	1742	1609	1.35
28	A	1571	1451	7.66
29	A	1426	1317	0.14
30	A	1342	1240	0.83
31	A	1238	1143	0.38
32	A	1168	1078	3.23
33	A	725	669	44.52
34	A	666	615	0.78
35	A	568	524	4.16
36	A	173	160	0.95

Atom	y (Å)	z (Å)
C1	0.000	0.582
C2	0.000	2.019
C3	1.204	-0.120
C4	-1.204	-0.120
C5	1.200	-1.503
C6	-1.200	-1.503
C7	0.000	-2.198
C8	0.000	3.216
H9	0.000	4.276
H10	2.135	0.426
H11	-2.135	0.426
H12	2.137	-2.041
H13	-2.137	-2.041
H14	0.000	-3.277

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4364	1.3935	1.3935	2.4065	2.4065	2.7802	2.6333	3.6937	2.1403	2.1403	3.3828	3.3828	3.8595
C2	1.4364		2.4539	2.4539	3.7211	3.7211	4.2167	1.1969	2.2573	2.6635	2.6635	4.5871	4.5871	5.2959
C3	1.3935	2.4539		2.4077	1.3838	2.7742	2.4019	3.5458	4.5574	1.0787	3.3827	2.1353	3.8533	3.3794
C4	1.3935	2.4539	2.4077		2.7742	1.3838	2.4019	3.5458	4.5574	3.3827	1.0787	3.8533	2.1353	3.3794
C5	2.4065	3.7211	1.3838	2.7742		2.4010	1.3869	4.8693	5.9027	2.1434	3.8528	1.0792	3.3800	2.1419
C6	2.4065	3.7211	2.7742	1.3838	2.4010		1.3869	4.8693	5.9027	3.8528	2.1434	3.3800	1.0792	2.1419
C7	2.7802	4.2167	2.4019	2.4019	1.3869	1.3869		5.4136	6.4740	3.3824	3.3824	2.1423	2.1423	1.0793
C8	2.6333	1.1969	3.5458	3.5458	4.8693	4.8693	5.4136		1.0604	3.5128	3.5128	5.6737	5.6737	6.4928
H9	3.6937	2.2573	4.5574	4.5574	5.9027	5.9027	6.4740	1.0604		4.4024	4.4024	6.6680	6.6680	7.5532
H10	2.1403	2.6635	1.0787	3.3827	2.1434	3.8528	3.3824	3.5128	4.4024		4.2692	2.4662	4.9320	4.2742
H11	2.1403	2.6635	3.3827	1.0787	3.8528	2.1434	3.3824	3.5128	4.4024	4.2692		4.9320	2.4662	4.2742
H12	3.3828	4.5871	2.1353	3.8533	1.0792	3.3800	2.1423	5.6737	6.6680	2.4662	4.9320		4.2731	2.4687
H13	3.3828	4.5871	3.8533	2.1353	3.3800	1.0792	2.1423	5.6737	6.6680	4.9320	2.4662	4.2731		2.4687
H14	3.8595	5.2959	3.3794	3.3794	2.1419	2.1419	1.0793	6.4928	7.5532	4.2742	4.2742	2.4687	2.4687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.101
C1	C3	H10	119.394	C1	C4	C6	120.101
C1	C4	H11	119.394	C2	C1	C3	120.241
C2	C1	C4	120.241	C2	C8	H9	180.000
C3	C1	C4	119.518	C3	C5	C7	120.193
C3	C5	H12	119.705	C4	C6	C7	120.193
C4	C6	H13	119.705	C5	C3	H10	120.505
C5	C7	C6	119.894	C5	C7	H14	120.053
C6	C4	H11	120.505	C6	C7	H14	120.053
C7	C5	H12	120.102	C7	C6	H13	120.102

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: CID/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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All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)