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	hartrees
Energy at 0K	-303.118644
Energy at 298.15K	-303.123201
HF Energy	-302.608041
Nuclear repulsion energy	293.574154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3314	123.80
2	A	3530	3137	1.43
3	A	3517	3127	3.16
4	A	3506	3117	0.24
5	A	2259	2008	24.44
6	A	1739	1546	4.03
7	A	1630	1449	16.78
8	A	1284	1141	5.99
9	A	1272	1131	0.11
10	A	1106	983	0.00
11	A	1067	948	1.07
12	A	800	711	0.95
13	A	483	429	0.09
14	A	1059	942	0.00
15	A	929	825	0.00
16	A	435	386	0.00
17	A	1076	956	0.01
18	A	997	886	0.91
19	A	817	726	14.30
20	A	756	672	5.57
21	A	722	642	12.55
22	A	571	508	2.09
23	A	376	334	0.38
24	A	145	129	0.44
25	A	3523	3131	6.80
26	A	3511	3121	0.11
27	A	1713	1523	0.81
28	A	1573	1398	8.14
29	A	1432	1273	0.56
30	A	1290	1147	0.06
31	A	1210	1076	0.02
32	A	1159	1031	0.42
33	A	748	665	12.21
34	A	662	588	0.05
35	A	542	482	1.04
36	A	158	140	0.31

Atom	y (Å)	z (Å)
C1	0.000	0.597
C2	0.000	2.072
C3	1.230	-0.126
C4	-1.230	-0.126
C5	1.226	-1.540
C6	-1.226	-1.540
C7	0.000	-2.250
C8	0.000	3.296
H9	0.000	4.377
H10	2.183	0.426
H11	-2.183	0.426
H12	2.181	-2.089
H13	-2.181	-2.089
H14	0.000	-3.351

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4757	1.4264	1.4264	2.4635	2.4635	2.8467	2.6996	3.7803	2.1898	2.1898	3.4594	3.4594	3.9477
C2	1.4757		2.5187	2.5187	3.8148	3.8148	4.3224	1.2239	2.3046	2.7343	2.7343	4.6980	4.6980	5.4234
C3	1.4264	2.5187		2.4600	1.4146	2.8342	2.4549	3.6362	4.6675	1.1012	3.4574	2.1814	3.9353	3.4521
C4	1.4264	2.5187	2.4600		2.8342	1.4146	2.4549	3.6362	4.6675	3.4574	1.1012	3.9353	2.1814	3.4521
C5	2.4635	3.8148	1.4146	2.8342		2.4518	1.4166	4.9894	6.0427	2.1868	3.9354	1.1011	3.4504	2.1868
C6	2.4635	3.8148	2.8342	1.4146	2.4518		1.4166	4.9894	6.0427	3.9354	2.1868	3.4504	1.1011	2.1868
C7	2.8467	4.3224	2.4549	2.4549	1.4166	1.4166		5.5463	6.6270	3.4536	3.4536	2.1865	2.1865	1.1010
C8	2.6996	1.2239	3.6362	3.6362	4.9894	4.9894	5.5463		1.0807	3.6062	3.6062	5.8099	5.8099	6.6473
H9	3.7803	2.3046	4.6675	4.6675	6.0427	6.0427	6.6270	1.0807		4.5140	4.5140	6.8237	6.8237	7.7280
H10	2.1898	2.7343	1.1012	3.4574	2.1868	3.9354	3.4536	3.6062	4.5140		4.3663	2.5149	5.0365	4.3626
H11	2.1898	2.7343	3.4574	1.1012	3.9354	2.1868	3.4536	3.6062	4.5140	4.3663		5.0365	2.5149	4.3626
H12	3.4594	4.6980	2.1814	3.9353	1.1011	3.4504	2.1865	5.8099	6.8237	2.5149	5.0365		4.3611	2.5195
H13	3.4594	4.6980	3.9353	2.1814	3.4504	1.1011	2.1865	5.8099	6.8237	5.0365	2.5149	4.3611		2.5195
H14	3.9477	5.4234	3.4521	3.4521	2.1868	2.1868	1.1010	6.6473	7.7280	4.3626	4.3626	2.5195	2.5195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.255
C1	C3	H10	119.523	C1	C4	C6	120.255
C1	C4	H11	119.523	C2	C1	C3	120.421
C2	C1	C4	120.421	C2	C8	H9	180.000
C3	C1	C4	119.158	C3	C5	C7	120.240
C3	C5	H12	119.728	C4	C6	C7	120.240
C4	C6	H13	119.728	C5	C3	H10	120.222
C5	C7	C6	119.851	C5	C7	H14	120.074
C6	C4	H11	120.222	C6	C7	H14	120.074
C7	C5	H12	120.033	C7	C6	H13	120.033

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)