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	hartrees
Energy at 0K	-308.009603
Energy at 298.15K	-308.014292
Nuclear repulsion energy	296.465225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3419	3399	93.45
2	A	3144	3125	3.94
3	A	3132	3113	14.16
4	A	3111	3093	0.30
5	A	2152	2139	3.24
6	A	1607	1598	1.95
7	A	1470	1461	13.33
8	A	1201	1194	1.16
9	A	1152	1145	0.01
10	A	1024	1018	3.71
11	A	983	978	0.18
12	A	758	753	2.48
13	A	458	455	0.33
14	A	950	945	0.00
15	A	828	823	0.00
16	A	395	393	0.00
17	A	972	967	0.05
18	A	904	899	2.65
19	A	754	750	29.00
20	A	686	682	25.81
21	A	586	582	30.77
22	A	539	535	9.87
23	A	358	356	2.16
24	A	138	137	1.24
25	A	3140	3122	15.34
26	A	3121	3103	4.83
27	A	1577	1568	0.99
28	A	1426	1418	4.37
29	A	1355	1347	0.02
30	A	1276	1268	0.06
31	A	1137	1130	0.00
32	A	1068	1062	5.82
33	A	629	625	36.13
34	A	612	608	0.39
35	A	514	511	1.64
36	A	152	151	0.87

Atom	y (Å)	z (Å)
C1	0.000	0.598
C2	0.000	2.029
C3	1.221	-0.120
C4	-1.221	-0.120
C5	1.215	-1.521
C6	-1.215	-1.521
C7	0.000	-2.225
C8	0.000	3.256
H9	0.000	4.335
H10	2.169	0.435
H11	-2.169	0.435
H12	2.169	-2.068
H13	-2.169	-2.068
H14	0.000	-3.325

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4310	1.4165	1.4165	2.4427	2.4427	2.8236	2.6574	3.7365	2.1750	2.1750	3.4371	3.4371	3.9233
C2	1.4310		2.4720	2.4720	3.7521	3.7521	4.2545	1.2264	2.3055	2.6918	2.6918	4.6359	4.6359	5.3543
C3	1.4165	2.4720		2.4413	1.4003	2.8096	2.4332	3.5899	4.6193	1.0988	3.4346	2.1662	3.9094	3.4293
C4	1.4165	2.4720	2.4413		2.8096	1.4003	2.4332	3.5899	4.6193	3.4346	1.0988	3.9094	2.1662	3.4293
C5	2.4427	3.7521	1.4003	2.8096		2.4304	1.4047	4.9285	5.9802	2.1756	3.9084	1.0998	3.4283	2.1754
C6	2.4427	3.7521	2.8096	1.4003	2.4304		1.4047	4.9285	5.9802	3.9084	2.1756	3.4283	1.0998	2.1754
C7	2.8236	4.2545	2.4332	2.4332	1.4047	1.4047		5.4809	6.5601	3.4322	3.4322	2.1749	2.1749	1.0998
C8	2.6574	1.2264	3.5899	3.5899	4.9285	4.9285	5.4809		1.0791	3.5582	3.5582	5.7484	5.7484	6.5807
H9	3.7365	2.3055	4.6193	4.6193	5.9802	5.9802	6.5601	1.0791		4.4624	4.4624	6.7601	6.7601	7.6598
H10	2.1750	2.6918	1.0988	3.4346	2.1756	3.9084	3.4322	3.5582	4.4624		4.3376	2.5026	5.0081	4.3406
H11	2.1750	2.6918	3.4346	1.0988	3.9084	2.1756	3.4322	3.5582	4.4624	4.3376		5.0081	2.5026	4.3406
H12	3.4371	4.6359	2.1662	3.9094	1.0998	3.4283	2.1749	5.7484	6.7601	2.5026	5.0081		4.3384	2.5072
H13	3.4371	4.6359	3.9094	2.1662	3.4283	1.0998	2.1749	5.7484	6.7601	5.0081	2.5026	4.3384		2.5072
H14	3.9233	5.3543	3.4293	3.4293	2.1754	2.1754	1.0998	6.5807	7.6598	4.3406	4.3406	2.5072	2.5072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.265
C1	C3	H10	119.161	C1	C4	C6	120.265
C1	C4	H11	119.161	C2	C1	C3	120.488
C2	C1	C4	120.488	C2	C8	H9	180.000
C3	C1	C4	119.024	C3	C5	C7	120.330
C3	C5	H12	119.613	C4	C6	C7	120.330
C4	C6	H13	119.613	C5	C3	H10	120.573
C5	C7	C6	119.785	C5	C7	H14	120.108
C6	C4	H11	120.573	C6	C7	H14	120.108
C7	C5	H12	120.057	C7	C6	H13	120.057

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.145
2	C	0.639
3	C	0.033
4	C	0.033
5	C	0.029
6	C	0.029
7	C	0.025
8	C	-0.518
9	H	-0.025
10	H	-0.027
11	H	-0.027
12	H	-0.015
13	H	-0.015
14	H	-0.016

<r²>	268.452
(<r²>)^1/2	16.385

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)