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	hartrees
Energy at 0K	-306.577745
Energy at 298.15K	-306.582818
Nuclear repulsion energy	298.649323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3362	79.92
2	A	3235	3110	4.43
3	A	3221	3096	10.62
4	A	3201	3077	0.22
5	A	2233	2147	1.00
6	A	1641	1577	1.27
7	A	1542	1482	21.44
8	A	1242	1194	0.52
9	A	1230	1182	0.47
10	A	1064	1023	3.47
11	A	1037	997	0.29
12	A	787	757	3.25
13	A	486	467	0.09
14	A	1011	971	0.00
15	A	871	837	0.00
16	A	418	402	0.00
17	A	1039	999	0.14
18	A	955	918	4.97
19	A	789	759	45.51
20	A	726	698	49.99
21	A	706	678	68.24
22	A	561	539	5.84
23	A	373	359	3.97
24	A	142	136	2.16
25	A	3229	3104	11.63
26	A	3210	3085	3.35
27	A	1610	1547	1.96
28	A	1497	1439	8.58
29	A	1387	1333	0.40
30	A	1322	1270	0.19
31	A	1231	1183	0.00
32	A	1117	1073	4.06
33	A	745	716	47.57
34	A	659	633	0.29
35	A	542	521	5.03
36	A	160	153	1.47

Atom	y (Å)	z (Å)
C1	0.000	0.593
C2	0.000	2.020
C3	1.214	-0.118
C4	-1.214	-0.118
C5	1.209	-1.511
C6	-1.209	-1.511
C7	0.000	-2.210
C8	0.000	3.230
H9	0.000	4.293
H10	2.148	0.431
H11	-2.148	0.431
H12	2.149	-2.051
H13	-2.149	-2.051
H14	0.000	-3.295

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4273	1.4065	1.4065	2.4258	2.4258	2.8029	2.6372	3.7003	2.1542	2.1542	3.4072	3.4072	3.8877
C2	1.4273		2.4587	2.4587	3.7317	3.7317	4.2302	1.2099	2.2730	2.6721	2.6721	4.6036	4.6036	5.3150
C3	1.4065	2.4587		2.4270	1.3922	2.7937	2.4183	3.5614	4.5752	1.0840	3.4062	2.1473	3.8784	3.4005
C4	1.4065	2.4587	2.4270		2.7937	1.3922	2.4183	3.5614	4.5752	3.4062	1.0840	3.8784	2.1473	3.4005
C5	2.4258	3.7317	1.3922	2.7937		2.4171	1.3964	4.8922	5.9281	2.1568	3.8776	1.0848	3.4008	2.1551
C6	2.4258	3.7317	2.7937	1.3922	2.4171		1.3964	4.8922	5.9281	3.8776	2.1568	3.4008	1.0848	2.1551
C7	2.8029	4.2302	2.4183	2.4183	1.3964	1.3964		5.4401	6.5032	3.4043	3.4043	2.1549	2.1549	1.0848
C8	2.6372	1.2099	3.5614	3.5614	4.8922	4.8922	5.4401		1.0631	3.5284	3.5284	5.7017	5.7017	6.5249
H9	3.7003	2.2730	4.5752	4.5752	5.9281	5.9281	6.5032	1.0631		4.4194	4.4194	6.6983	6.6983	7.5880
H10	2.1542	2.6721	1.0840	3.4062	2.1568	3.8776	3.4043	3.5284	4.4194		4.2962	2.4820	4.9624	4.3006
H11	2.1542	2.6721	3.4062	1.0840	3.8776	2.1568	3.4043	3.5284	4.4194	4.2962		4.9624	2.4820	4.3006
H12	3.4072	4.6036	2.1473	3.8784	1.0848	3.4008	2.1549	5.7017	6.6983	2.4820	4.9624		4.2980	2.4830
H13	3.4072	4.6036	3.8784	2.1473	3.4008	1.0848	2.1549	5.7017	6.6983	4.9624	2.4820	4.2980		2.4830
H14	3.8877	5.3150	3.4005	3.4005	2.1551	2.1551	1.0848	6.5249	7.5880	4.3006	4.3006	2.4830	2.4830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.167
C1	C3	H10	119.192	C1	C4	C6	120.167
C1	C4	H11	119.192	C2	C1	C3	120.370
C2	C1	C4	120.370	C2	C8	H9	180.000
C3	C1	C4	119.260	C3	C5	C7	120.268
C3	C5	H12	119.690	C4	C6	C7	120.268
C4	C6	H13	119.690	C5	C3	H10	120.641
C5	C7	C6	119.870	C5	C7	H14	120.065
C6	C4	H11	120.641	C6	C7	H14	120.065
C7	C5	H12	120.042	C7	C6	H13	120.042

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3PW91/3-21G

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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Number	Element	Mulliken
1	C	-0.131
2	C	0.097
3	C	-0.186
4	C	-0.186
5	C	-0.211
6	C	-0.211
7	C	-0.212
8	C	-0.363
9	H	0.285
10	H	0.226
11	H	0.226
12	H	0.223
13	H	0.223
14	H	0.222

<r²>	264.660
(<r²>)^1/2	16.268

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)