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	hartrees
Energy at 0K	-47.220525
Energy at 298.15K	-47.226254
Nuclear repulsion energy	146.650039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3312	87.95
2	A	3372	3077	13.97
3	A	3354	3060	31.27
4	A	3330	3039	0.62
5	A	2333	2129	5.70
6	A	1775	1620	3.90
7	A	1637	1494	28.05
8	A	1301	1187	0.26
9	A	1294	1181	2.34
10	A	1115	1017	4.24
11	A	1076	982	0.75
12	A	813	742	4.53
13	A	500	457	0.01
14	A	1129	1030	0.00
15	A	978	893	0.00
16	A	456	416	0.00
17	A	1139	1039	0.56
18	A	1092	996	4.35
19	A	1052	960	52.51
20	A	877	800	156.20
21	A	774	707	27.34
22	A	671	612	1.05
23	A	448	409	11.22
24	A	168	153	2.63
25	A	3364	3069	45.52
26	A	3341	3049	4.30
27	A	1741	1589	1.30
28	A	1582	1444	8.50
29	A	1466	1338	0.21
30	A	1336	1219	1.76
31	A	1252	1142	1.60
32	A	1174	1071	4.32
33	A	938	856	74.10
34	A	682	623	0.28
35	A	586	534	11.10
36	A	176	160	2.21

Atom	y (Å)	z (Å)
C1	0.000	0.591
C2	0.000	2.040
C3	1.215	-0.119
C4	-1.215	-0.119
C5	1.213	-1.518
C6	-1.213	-1.518
C7	0.000	-2.221
C8	0.000	3.241
H9	0.000	4.295
H10	2.143	0.421
H11	-2.143	0.421
H12	2.146	-2.051
H13	-2.146	-2.051
H14	0.000	-3.295

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4495	1.4071	1.4071	2.4325	2.4325	2.8115	2.6508	3.7041	2.1493	2.1493	3.4032	3.4032	3.8860
C2	1.4495		2.4777	2.4777	3.7592	3.7592	4.2611	1.2012	2.2546	2.6855	2.6855	4.6197	4.6197	5.3356
C3	1.4071	2.4777		2.4296	1.3987	2.8017	2.4274	3.5735	4.5782	1.0738	3.4007	2.1443	3.8760	3.4005
C4	1.4071	2.4777	2.4296		2.8017	1.3987	2.4274	3.5735	4.5782	3.4007	1.0738	3.8760	2.1443	3.4005
C5	2.4325	3.7592	1.3987	2.8017		2.4255	1.4017	4.9115	5.9380	2.1506	3.8755	1.0744	3.4003	2.1517
C6	2.4325	3.7592	2.8017	1.3987	2.4255		1.4017	4.9115	5.9380	3.8755	2.1506	3.4003	1.0744	2.1517
C7	2.8115	4.2611	2.4274	2.4274	1.4017	1.4017		5.4623	6.5157	3.4017	3.4017	2.1522	2.1522	1.0745
C8	2.6508	1.2012	3.5735	3.5735	4.9115	4.9115	5.4623		1.0534	3.5418	3.5418	5.7108	5.7108	6.5368
H9	3.7041	2.2546	4.5782	4.5782	5.9380	5.9380	6.5157	1.0534		4.4267	4.4267	6.6988	6.6988	7.5902
H10	2.1493	2.6855	1.0738	3.4007	2.1506	3.8755	3.4017	3.5418	4.4267		4.2853	2.4723	4.9498	4.2900
H11	2.1493	2.6855	3.4007	1.0738	3.8755	2.1506	3.4017	3.5418	4.4267	4.2853		4.9498	2.4723	4.2900
H12	3.4032	4.6197	2.1443	3.8760	1.0744	3.4003	2.1522	5.7108	6.6988	2.4723	4.9498		4.2910	2.4802
H13	3.4032	4.6197	3.8760	2.1443	3.4003	1.0744	2.1522	5.7108	6.6988	4.9498	2.4723	4.2910		2.4802
H14	3.8860	5.3356	3.4005	3.4005	2.1517	2.1517	1.0745	6.5368	7.5902	4.2900	4.2900	2.4802	2.4802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.217
C1	C3	H10	119.475	C1	C4	C6	120.217
C1	C4	H11	119.475	C2	C1	C3	120.302
C2	C1	C4	120.302	C2	C8	H9	180.000
C3	C1	C4	119.395	C3	C5	C7	120.181
C3	C5	H12	119.663	C4	C6	C7	120.181
C4	C6	H13	119.663	C5	C3	H10	120.308
C5	C7	C6	119.808	C5	C7	H14	120.096
C6	C4	H11	120.308	C6	C7	H14	120.096
C7	C5	H12	120.156	C7	C6	H13	120.156

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: HF/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	1.017
2	C	1.433
3	C	-0.262
4	C	-0.262
5	C	-0.137
6	C	-0.137
7	C	-0.209
8	C	-2.764
9	H	0.312
10	H	0.229
11	H	0.229
12	H	0.185
13	H	0.185
14	H	0.181

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)