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	hartrees
Energy at 0K	-306.471659
Energy at 298.15K	-306.477137
HF Energy	-306.471659
Nuclear repulsion energy	301.238151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3295	99.85
2	A	3362	3055	5.31
3	A	3349	3043	19.19
4	A	3328	3024	0.20
5	A	2387	2169	8.77
6	A	1783	1620	2.13
7	A	1649	1498	21.74
8	A	1294	1176	1.54
9	A	1289	1171	0.00
10	A	1119	1017	3.48
11	A	1086	986	0.11
12	A	821	746	3.88
13	A	501	456	0.16
14	A	1101	1000	0.00
15	A	952	865	0.00
16	A	449	408	0.00
17	A	1102	1002	0.00
18	A	1042	947	5.94
19	A	845	767	81.01
20	A	791	719	59.31
21	A	740	672	23.29
22	A	597	542	0.81
23	A	407	369	6.18
24	A	155	141	2.34
25	A	3358	3051	20.36
26	A	3339	3034	4.70
27	A	1751	1591	1.31
28	A	1594	1448	6.86
29	A	1461	1327	0.15
30	A	1318	1198	1.00
31	A	1196	1087	5.57
32	A	1170	1063	0.88
33	A	830	754	45.10
34	A	683	621	0.60
35	A	588	534	9.45
36	A	180	164	1.92

Atom	y (Å)	z (Å)
C1	0.000	0.582
C2	0.000	2.021
C3	1.197	-0.121
C4	-1.197	-0.121
C5	1.195	-1.500
C6	-1.195	-1.500
C7	0.000	-2.192
C8	0.000	3.204
H9	0.000	4.258
H10	2.123	0.418
H11	-2.123	0.418
H12	2.125	-2.035
H13	-2.125	-2.035
H14	0.000	-3.265

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4392	1.3886	1.3886	2.4008	2.4008	2.7741	2.6221	3.6755	2.1291	2.1291	3.3708	3.3708	3.8466
C2	1.4392		2.4542	2.4542	3.7186	3.7186	4.2133	1.1829	2.2363	2.6600	2.6600	4.5788	4.5788	5.2858
C3	1.3886	2.4542		2.3947	1.3791	2.7615	2.3922	3.5342	4.5394	1.0711	3.3637	2.1265	3.8339	3.3638
C4	1.3886	2.4542	2.3947		2.7615	1.3791	2.3922	3.5342	4.5394	3.3637	1.0711	3.8339	2.1265	3.3638
C5	2.4008	3.7186	1.3791	2.7615		2.3902	1.3809	4.8537	5.8804	2.1309	3.8326	1.0725	3.3627	2.1311
C6	2.4008	3.7186	2.7615	1.3791	2.3902		1.3809	4.8537	5.8804	3.8326	2.1309	3.3627	1.0725	2.1311
C7	2.7741	4.2133	2.3922	2.3922	1.3809	1.3809		5.3962	6.4496	3.3645	3.3645	2.1306	2.1306	1.0725
C8	2.6221	1.1829	3.5342	3.5342	4.8537	4.8537	5.3962		1.0534	3.5024	3.5024	5.6533	5.6533	6.4687
H9	3.6755	2.2363	4.5394	4.5394	5.8804	5.8804	6.4496	1.0534		4.3870	4.3870	6.6413	6.6413	7.5221
H10	2.1291	2.6600	1.0711	3.3637	2.1309	3.8326	3.3645	3.5024	4.3870		4.2455	2.4530	4.9050	4.2508
H11	2.1291	2.6600	3.3637	1.0711	3.8326	2.1309	3.3645	3.5024	4.3870	4.2455		4.9050	2.4530	4.2508
H12	3.3708	4.5788	2.1265	3.8339	1.0725	3.3627	2.1306	5.6533	6.6413	2.4530	4.9050		4.2497	2.4551
H13	3.3708	4.5788	3.8339	2.1265	3.3627	1.0725	2.1306	5.6533	6.6413	4.9050	2.4530	4.2497		2.4551
H14	3.8466	5.2858	3.3638	3.3638	2.1311	2.1311	1.0725	6.4687	7.5221	4.2508	4.2508	2.4551	2.4551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.327
C1	C3	H10	119.343	C1	C4	C6	120.327
C1	C4	H11	119.343	C2	C1	C3	120.422
C2	C1	C4	120.422	C2	C8	H9	180.000
C3	C1	C4	119.156	C3	C5	C7	120.164
C3	C5	H12	119.803	C4	C6	C7	120.164
C4	C6	H13	119.803	C5	C3	H10	120.330
C5	C7	C6	119.861	C5	C7	H14	120.069
C6	C4	H11	120.330	C6	C7	H14	120.069
C7	C5	H12	120.033	C7	C6	H13	120.033

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: HF/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	0.027
2	C	-0.113
3	C	-0.167
4	C	-0.167
5	C	-0.141
6	C	-0.141
7	C	-0.076
8	C	-0.017
9	H	0.182
10	H	0.132
11	H	0.132
12	H	0.114
13	H	0.114
14	H	0.120

<r²>	261.966
(<r²>)^1/2	16.185

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)