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	hartrees
Energy at 0K	-305.370370
Energy at 298.15K	-305.375000
HF Energy	-304.666103
Nuclear repulsion energy	296.344891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3482	3313	55.94
2	A	3220	3064	10.76
3	A	3199	3043	5.42
4	A	3186	3031	1.26
5	A	2129	2026	0.85
6	A	1605	1526	3.41
7	A	1535	1460	18.61
8	A	1248	1187	0.02
9	A	1214	1155	2.36
10	A	1060	1008	2.53
11	A	1020	971	0.59
12	A	775	737	2.34
13	A	483	460	0.02
14	A	920	875	0.00
15	A	823	783	0.00
16	A	410	390	0.00
17	A	928	883	0.19
18	A	870	828	0.65
19	A	723	688	117.80
20	A	661	629	1.54
21	A	583	555	13.72
22	A	472	449	24.11
23	A	297	282	0.27
24	A	126	119	1.14
25	A	3208	3052	18.76
26	A	3190	3035	0.05
27	A	1577	1500	3.18
28	A	1491	1418	5.61
29	A	1390	1323	0.21
30	A	1302	1239	0.06
31	A	1241	1180	0.00
32	A	1104	1050	2.48
33	A	676	643	40.36
34	A	658	626	3.04
35	A	543	516	4.30
36	A	161	153	1.21

Atom	y (Å)	z (Å)
C1	0.000	0.594
C2	0.000	2.038
C3	1.221	-0.120
C4	-1.221	-0.120
C5	1.217	-1.524
C6	-1.217	-1.524
C7	0.000	-2.230
C8	0.000	3.263
H9	0.000	4.328
H10	2.161	0.428
H11	-2.161	0.428
H12	2.160	-2.064
H13	-2.160	-2.064
H14	0.000	-3.317

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4437	1.4148	1.4148	2.4427	2.4427	2.8242	2.6690	3.7337	2.1670	2.1670	3.4252	3.4252	3.9109
C2	1.4437		2.4794	2.4794	3.7638	3.7638	4.2679	1.2254	2.2900	2.6941	2.6941	4.6360	4.6360	5.3546
C3	1.4148	2.4794		2.4427	1.4039	2.8136	2.4381	3.5968	4.6123	1.0877	3.4262	2.1590	3.9004	3.4222
C4	1.4148	2.4794	2.4427		2.8136	1.4039	2.4381	3.5968	4.6123	3.4262	1.0877	3.9004	2.1590	3.4222
C5	2.4427	3.7638	1.4039	2.8136		2.4340	1.4071	4.9392	5.9768	2.1684	3.9013	1.0868	3.4199	2.1670
C6	2.4427	3.7638	2.8136	1.4039	2.4340		1.4071	4.9392	5.9768	3.9013	2.1684	3.4199	1.0868	2.1670
C7	2.8242	4.2679	2.4381	2.4381	1.4071	1.4071		5.4932	6.5578	3.4259	3.4259	2.1662	2.1662	1.0867
C8	2.6690	1.2254	3.5968	3.5968	4.9392	4.9392	5.4932		1.0646	3.5642	3.5642	5.7486	5.7486	6.5799
H9	3.7337	2.2900	4.6123	4.6123	5.9768	5.9768	6.5578	1.0646		4.4579	4.4579	6.7471	6.7471	7.6446
H10	2.1670	2.6941	1.0877	3.4262	2.1684	3.9013	3.4259	3.5642	4.4579		4.3213	2.4928	4.9881	4.3239
H11	2.1670	2.6941	3.4262	1.0877	3.9013	2.1684	3.4259	3.5642	4.4579	4.3213		4.9881	2.4928	4.3239
H12	3.4252	4.6360	2.1590	3.9004	1.0868	3.4199	2.1662	5.7486	6.7471	2.4928	4.9881		4.3198	2.4968
H13	3.4252	4.6360	3.9004	2.1590	3.4199	1.0868	2.1662	5.7486	6.7471	4.9881	2.4928	4.3198		2.4968
H14	3.9109	5.3546	3.4222	3.4222	2.1670	2.1670	1.0867	6.5799	7.6446	4.3239	4.3239	2.4968	2.4968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.135
C1	C3	H10	119.409	C1	C4	C6	120.135
C1	C4	H11	119.409	C2	C1	C3	120.312
C2	C1	C4	120.312	C2	C8	H9	180.000
C3	C1	C4	119.377	C3	C5	C7	120.306
C3	C5	H12	119.646	C4	C6	C7	120.306
C4	C6	H13	119.646	C5	C3	H10	120.457
C5	C7	C6	119.742	C5	C7	H14	120.129
C6	C4	H11	120.457	C6	C7	H14	120.129
C7	C5	H12	120.048	C7	C6	H13	120.048

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)