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	hartrees
Energy at 0K	-48.667944
Energy at 298.15K	-48.673163
Nuclear repulsion energy	145.221976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3453	3365	80.48
2	A	3186	3105	14.25
3	A	3169	3088	31.90
4	A	3145	3065	0.48
5	A	2156	2101	5.39
6	A	1626	1585	3.00
7	A	1510	1472	19.85
8	A	1211	1180	0.97
9	A	1205	1174	1.01
10	A	1036	1010	4.79
11	A	1000	975	0.22
12	A	760	741	3.53
13	A	467	455	0.10
14	A	1005	979	0.00
15	A	886	864	0.00
16	A	415	404	0.00
17	A	1025	999	1.03
18	A	974	950	0.31
19	A	939	915	41.45
20	A	796	776	152.21
21	A	707	689	12.96
22	A	622	606	3.66
23	A	413	402	9.51
24	A	157	153	1.99
25	A	3178	3097	47.83
26	A	3156	3076	6.27
27	A	1595	1554	1.53
28	A	1460	1423	6.01
29	A	1355	1320	0.35
30	A	1321	1287	0.29
31	A	1192	1161	0.00
32	A	1092	1065	5.49
33	A	795	775	78.00
34	A	631	615	0.05
35	A	525	512	5.32
36	A	153	149	1.37

Atom	y (Å)	z (Å)
C1	0.000	0.602
C2	0.000	2.048
C3	1.228	-0.120
C4	-1.228	-0.120
C5	1.224	-1.531
C6	-1.224	-1.531
C7	0.000	-2.241
C8	0.000	3.272
H9	0.000	4.337
H10	2.167	0.428
H11	-2.167	0.428
H12	2.168	-2.071
H13	-2.168	-2.071
H14	0.000	-3.329

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4462	1.4244	1.4244	2.4588	2.4588	2.8424	2.6705	3.7355	2.1738	2.1738	3.4416	3.4416	3.9302
C2	1.4462		2.4914	2.4914	3.7822	3.7822	4.2886	1.2243	2.2893	2.7051	2.7051	4.6547	4.6547	5.3765
C3	1.4244	2.4914		2.4566	1.4111	2.8295	2.4510	3.6074	4.6230	1.0870	3.4391	2.1659	3.9173	3.4359
C4	1.4244	2.4914	2.4566		2.8295	1.4111	2.4510	3.6074	4.6230	3.4391	1.0870	3.9173	2.1659	3.4359
C5	2.4588	3.7822	1.4111	2.8295		2.4484	1.4152	4.9564	5.9942	2.1742	3.9164	1.0878	3.4354	2.1751
C6	2.4588	3.7822	2.8295	1.4111	2.4484		1.4152	4.9564	5.9942	3.9164	2.1742	3.4354	1.0878	2.1751
C7	2.8424	4.2886	2.4510	2.4510	1.4152	1.4152		5.5129	6.5779	3.4381	3.4381	2.1751	2.1751	1.0878
C8	2.6705	1.2243	3.6074	3.6074	4.9564	4.9564	5.5129		1.0650	3.5751	3.5751	5.7662	5.7662	6.6007
H9	3.7355	2.2893	4.6230	4.6230	5.9942	5.9942	6.5779	1.0650		4.4691	4.4691	6.7650	6.7650	7.6657
H10	2.1738	2.7051	1.0870	3.4391	2.1742	3.9164	3.4381	3.5751	4.4691		4.3338	2.4993	5.0042	4.3372
H11	2.1738	2.7051	3.4391	1.0870	3.9164	2.1742	3.4381	3.5751	4.4691	4.3338		5.0042	2.4993	4.3372
H12	3.4416	4.6547	2.1659	3.9173	1.0878	3.4354	2.1751	5.7662	6.7650	2.4993	5.0042		4.3370	2.5068
H13	3.4416	4.6547	3.9173	2.1659	3.4354	1.0878	2.1751	5.7662	6.7650	5.0042	2.4993	4.3370		2.5068
H14	3.9302	5.3765	3.4359	3.4359	2.1751	2.1751	1.0878	6.6007	7.6657	4.3372	4.3372	2.5068	2.5068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.259
C1	C3	H10	119.289	C1	C4	C6	120.259
C1	C4	H11	119.289	C2	C1	C3	120.424
C2	C1	C4	120.424	C2	C8	H9	180.000
C3	C1	C4	119.153	C3	C5	C7	120.278
C3	C5	H12	119.604	C4	C6	C7	120.278
C4	C6	H13	119.604	C5	C3	H10	120.452
C5	C7	C6	119.775	C5	C7	H14	120.113
C6	C4	H11	120.452	C6	C7	H14	120.113
C7	C5	H12	120.119	C7	C6	H13	120.119

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/CEP-121G

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	0.940
2	C	1.248
3	C	-0.228
4	C	-0.228
5	C	-0.103
6	C	-0.103
7	C	-0.193
8	C	-2.544
9	H	0.322
10	H	0.206
11	H	0.206
12	H	0.161
13	H	0.161
14	H	0.155

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)