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	hartrees
Energy at 0K	-305.417140
Energy at 298.15K	-305.421876
HF Energy	-304.666202
Nuclear repulsion energy	296.123309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3431	3326	50.53
2	A	3176	3078	9.85
3	A	3157	3060	10.41
4	A	3142	3045	0.79
5	A	2179	2112	0.09
6	A	1615	1565	2.47
7	A	1535	1488	17.43
8	A	1237	1199	0.12
9	A	1206	1169	2.17
10	A	1056	1023	1.80
11	A	1018	987	0.67
12	A	771	747	2.72
13	A	480	465	0.00
14	A	937	908	0.00
15	A	835	810	0.00
16	A	407	394	0.00
17	A	944	915	0.16
18	A	885	858	1.43
19	A	732	709	105.31
20	A	676	655	1.87
21	A	605	587	24.92
22	A	496	481	16.48
23	A	326	316	0.27
24	A	133	129	1.47
25	A	3165	3068	22.31
26	A	3148	3051	0.31
27	A	1585	1536	2.09
28	A	1488	1443	5.73
29	A	1383	1340	0.18
30	A	1253	1214	0.15
31	A	1167	1131	0.58
32	A	1100	1066	2.27
33	A	688	666	38.89
34	A	656	635	1.23
35	A	537	521	5.13
36	A	160	156	1.16

Atom	y (Å)	z (Å)
C1	0.000	0.592
C2	0.000	2.044
C3	1.222	-0.120
C4	-1.222	-0.120
C5	1.218	-1.525
C6	-1.218	-1.525
C7	0.000	-2.231
C8	0.000	3.263
H9	0.000	4.332
H10	2.162	0.431
H11	-2.162	0.431
H12	2.163	-2.068
H13	-2.163	-2.068
H14	0.000	-3.321

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4521	1.4141	1.4141	2.4428	2.4428	2.8234	2.6713	3.7396	2.1684	2.1684	3.4285	3.4285	3.9131
C2	1.4521		2.4853	2.4853	3.7716	3.7716	4.2755	1.2192	2.2876	2.6979	2.6979	4.6463	4.6463	5.3652
C3	1.4141	2.4853		2.4433	1.4052	2.8155	2.4392	3.5972	4.6164	1.0901	3.4286	2.1634	3.9053	3.4261
C4	1.4141	2.4853	2.4433		2.8155	1.4052	2.4392	3.5972	4.6164	3.4286	1.0901	3.9053	2.1634	3.4261
C5	2.4428	3.7716	1.4052	2.8155		2.4362	1.4079	4.9411	5.9823	2.1721	3.9056	1.0898	3.4245	2.1699
C6	2.4428	3.7716	2.8155	1.4052	2.4362		1.4079	4.9411	5.9823	3.9056	2.1721	3.4245	1.0898	2.1699
C7	2.8234	4.2755	2.4392	2.4392	1.4079	1.4079		5.4946	6.5630	3.4296	3.4296	2.1694	2.1694	1.0897
C8	2.6713	1.2192	3.5972	3.5972	4.9411	4.9411	5.4946		1.0684	3.5636	3.5636	5.7533	5.7533	6.5844
H9	3.7396	2.2876	4.6164	4.6164	5.9823	5.9823	6.5630	1.0684		4.4602	4.4602	6.7553	6.7553	7.6528
H10	2.1684	2.6979	1.0901	3.4286	2.1721	3.9056	3.4296	3.5636	4.4602		4.3247	2.4986	4.9953	4.3303
H11	2.1684	2.6979	3.4286	1.0901	3.9056	2.1721	3.4296	3.5636	4.4602	4.3247		4.9953	2.4986	4.3303
H12	3.4285	4.6463	2.1634	3.9053	1.0898	3.4245	2.1694	5.7533	6.7553	2.4986	4.9953		4.3264	2.5000
H13	3.4285	4.6463	3.9053	2.1634	3.4245	1.0898	2.1694	5.7533	6.7553	4.9953	2.4986	4.3264		2.5000
H14	3.9131	5.3652	3.4261	3.4261	2.1699	2.1699	1.0897	6.5844	7.6528	4.3303	4.3303	2.5000	2.5000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.095
C1	C3	H10	119.405	C1	C4	C6	120.095
C1	C4	H11	119.405	C2	C1	C3	120.241
C2	C1	C4	120.241	C2	C8	H9	180.000
C3	C1	C4	119.518	C3	C5	C7	120.242
C3	C5	H12	119.712	C4	C6	C7	120.242
C4	C6	H13	119.712	C5	C3	H10	120.499
C5	C7	C6	119.807	C5	C7	H14	120.096
C6	C4	H11	120.499	C6	C7	H14	120.096
C7	C5	H12	120.046	C7	C6	H13	120.046

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)