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	hartrees
Energy at 0K	-308.376786
Energy at 298.15K	-308.381748
HF Energy	-308.376786
Nuclear repulsion energy	300.055612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3485	3328	95.92
2	A₁	3237	3092	5.58
3	A₁	3225	3080	10.37
4	A₁	3208	3063	0.34
5	A₁	2251	2150	7.41
6	A₁	1676	1601	1.99
7	A₁	1543	1474	17.46
8	A₁	1235	1180	0.76
9	A₁	1218	1163	0.00
10	A₁	1063	1015	5.13
11	A₁	1027	981	0.07
12	A₁	784	749	2.79
13	A₁	477	455	0.25
14	A₂	999	954	0.00
15	A₂	870	831	0.00
16	A₂	412	393	0.00
17	B₁	1006	960	0.04
18	B₁	946	904	5.56
19	B₁	773	739	66.27
20	B₁	692	661	21.93
21	B₁	656	626	54.96
22	B₁	550	525	1.79
23	B₁	367	351	4.84
24	B₁	137	131	2.32
25	B₂	3232	3086	13.99
26	B₂	3216	3071	2.63
27	B₂	1646	1572	1.23
28	B₂	1492	1425	5.55
29	B₂	1364	1302	0.18
30	B₂	1316	1257	0.90
31	B₂	1195	1141	0.10
32	B₂	1116	1065	6.02
33	B₂	695	664	42.56
34	B₂	642	613	1.13
35	B₂	543	518	7.29
36	B₂	156	149	1.76

Atom	y (Å)	z (Å)
C1	0.000	0.586
C2	0.000	2.015
C3	1.205	-0.119
C4	-1.205	-0.119
C5	1.201	-1.503
C6	-1.201	-1.503
C7	0.000	-2.198
C8	0.000	3.212
H9	0.000	4.276
H10	2.139	0.428
H11	-2.139	0.428
H12	2.140	-2.041
H13	-2.140	-2.041
H14	0.000	-3.280

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4293	1.3959	1.3959	2.4090	2.4090	2.7834	2.6264	3.6899	2.1444	2.1444	3.3883	3.3883	3.8660
C2	1.4293		2.4507	2.4507	3.7171	3.7171	4.2127	1.1971	2.2606	2.6632	2.6632	4.5862	4.5862	5.2953
C3	1.3959	2.4507		2.4099	1.3838	2.7751	2.4026	3.5424	4.5569	1.0820	3.3880	2.1376	3.8578	3.3831
C4	1.3959	2.4507	2.4099		2.7751	1.3838	2.4026	3.5424	4.5569	3.3880	1.0820	3.8578	2.1376	3.3831
C5	2.4090	3.7171	1.3838	2.7751		2.4010	1.3871	4.8654	5.9019	2.1465	3.8571	1.0826	3.3833	2.1448
C6	2.4090	3.7171	2.7751	1.3838	2.4010		1.3871	4.8654	5.9019	3.8571	2.1465	3.3833	1.0826	2.1448
C7	2.7834	4.2127	2.4026	2.4026	1.3871	1.3871		5.4098	6.4733	3.3863	3.3863	2.1454	2.1454	1.0826
C8	2.6264	1.1971	3.5424	3.5424	4.8654	4.8654	5.4098		1.0636	3.5108	3.5108	5.6726	5.6726	6.4924
H9	3.6899	2.2606	4.5569	4.5569	5.9019	5.9019	6.4733	1.0636		4.4022	4.4022	6.6697	6.6697	7.5559
H10	2.1444	2.6632	1.0820	3.3880	2.1465	3.8571	3.3863	3.5108	4.4022		4.2772	2.4693	4.9398	4.2806
H11	2.1444	2.6632	3.3880	1.0820	3.8571	2.1465	3.3863	3.5108	4.4022	4.2772		4.9398	2.4693	4.2806
H12	3.3883	4.5862	2.1376	3.8578	1.0826	3.3833	2.1454	5.6726	6.6697	2.4693	4.9398		4.2793	2.4724
H13	3.3883	4.5862	3.8578	2.1376	3.3833	1.0826	2.1454	5.6726	6.6697	4.9398	2.4693	4.2793		2.4724
H14	3.8660	5.2953	3.3831	3.3831	2.1448	2.1448	1.0826	6.4924	7.5559	4.2806	4.2806	2.4724	2.4724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.139
C1	C3	H10	119.319	C1	C4	C6	120.139
C1	C4	H11	119.319	C2	C1	C3	120.323
C2	C1	C4	120.323	C2	C8	H9	180.000
C3	C1	C4	119.354	C3	C5	C7	120.244
C3	C5	H12	119.651	C4	C6	C7	120.244
C4	C6	H13	119.651	C5	C3	H10	120.541
C5	C7	C6	119.879	C5	C7	H14	120.060
C6	C4	H11	120.541	C6	C7	H14	120.060
C7	C5	H12	120.105	C7	C6	H13	120.105

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: wB97X-D/TZVP

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	-0.067
2	C	-0.083
3	C	-0.122
4	C	-0.122
5	C	-0.125
6	C	-0.125
7	C	-0.115
8	C	-0.084
9	H	0.174
10	H	0.143
11	H	0.143
12	H	0.126
13	H	0.126
14	H	0.130

<r²>	263.072
(<r²>)^1/2	16.220

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)