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	hartrees
Energy at 0K	-308.270299
Energy at 298.15K	-308.275123
Nuclear repulsion energy	298.732827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3500	3349	77.40
2	A	3229	3090	4.70
3	A	3217	3078	20.29
4	A	3197	3058	0.23
5	A	2230	2133	2.15
6	A	1671	1599	1.84
7	A	1540	1474	15.95
8	A	1237	1184	1.18
9	A	1210	1158	0.00
10	A	1061	1015	3.36
11	A	1017	973	0.17
12	A	779	745	2.81
13	A	471	450	0.32
14	A	972	930	0.00
15	A	856	819	0.00
16	A	409	392	0.00
17	A	999	956	0.10
18	A	931	891	3.93
19	A	774	741	47.23
20	A	705	674	24.15
21	A	586	560	30.12
22	A	555	531	24.15
23	A	376	360	1.51
24	A	145	139	1.14
25	A	3226	3086	21.18
26	A	3206	3067	6.22
27	A	1641	1570	1.12
28	A	1490	1426	5.35
29	A	1374	1315	0.28
30	A	1340	1282	0.00
31	A	1193	1142	0.00
32	A	1113	1064	4.25
33	A	638	611	38.13
34	A	632	605	8.49
35	A	533	510	1.26
36	A	158	152	0.73

Atom	y (Å)	z (Å)
C1	0.000	0.592
C2	0.000	2.020
C3	1.212	-0.120
C4	-1.212	-0.120
C5	1.207	-1.510
C6	-1.207	-1.510
C7	0.000	-2.209
C8	0.000	3.231
H9	0.000	4.298
H10	2.149	0.429
H11	-2.149	0.429
H12	2.150	-2.051
H13	-2.150	-2.051
H14	0.000	-3.296

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4279	1.4052	1.4052	2.4243	2.4243	2.8017	2.6387	3.7058	2.1550	2.1550	3.4072	3.4072	3.8886
C2	1.4279		2.4589	2.4589	3.7311	3.7311	4.2296	1.2107	2.2779	2.6738	2.6738	4.6040	4.6040	5.3165
C3	1.4052	2.4589		2.4232	1.3907	2.7899	2.4157	3.5628	4.5808	1.0860	3.4049	2.1473	3.8768	3.4000
C4	1.4052	2.4589	2.4232		2.7899	1.3907	2.4157	3.5628	4.5808	3.4049	1.0860	3.8768	2.1473	3.4000
C5	2.4243	3.7311	1.3907	2.7899		2.4140	1.3949	4.8924	5.9325	2.1559	3.8759	1.0869	3.4001	2.1557
C6	2.4243	3.7311	2.7899	1.3907	2.4140		1.3949	4.8924	5.9325	3.8759	2.1559	3.4001	1.0869	2.1557
C7	2.8017	4.2296	2.4157	2.4157	1.3949	1.3949		5.4403	6.5075	3.4028	3.4028	2.1557	2.1557	1.0869
C8	2.6387	1.2107	3.5628	3.5628	4.8924	4.8924	5.4403		1.0672	3.5310	3.5310	5.7027	5.7027	6.5273
H9	3.7058	2.2779	4.5808	4.5808	5.9325	5.9325	6.5075	1.0672		4.4257	4.4257	6.7032	6.7032	7.5944
H10	2.1550	2.6738	1.0860	3.4049	2.1559	3.8759	3.4028	3.5310	4.4257		4.2976	2.4801	4.9628	4.3007
H11	2.1550	2.6738	3.4049	1.0860	3.8759	2.1559	3.4028	3.5310	4.4257	4.2976		4.9628	2.4801	4.3007
H12	3.4072	4.6040	2.1473	3.8768	1.0869	3.4001	2.1557	5.7027	6.7032	2.4801	4.9628		4.2997	2.4845
H13	3.4072	4.6040	3.8768	2.1473	3.4001	1.0869	2.1557	5.7027	6.7032	4.9628	2.4801	4.2997		2.4845
H14	3.8886	5.3165	3.4000	3.4000	2.1557	2.1557	1.0869	6.5273	7.5944	4.3007	4.3007	2.4845	2.4845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.245
C1	C3	H10	119.222	C1	C4	C6	120.245
C1	C4	H11	119.222	C2	C1	C3	120.434
C2	C1	C4	120.434	C2	C8	H9	180.000
C3	C1	C4	119.131	C3	C5	C7	120.271
C3	C5	H12	119.647	C4	C6	C7	120.271
C4	C6	H13	119.647	C5	C3	H10	120.533
C5	C7	C6	119.836	C5	C7	H14	120.082
C6	C4	H11	120.533	C6	C7	H14	120.082
C7	C5	H12	120.082	C7	C6	H13	120.082

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3PW91/6-31G*

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	-0.015
2	C	0.330
3	C	-0.156
4	C	-0.156
5	C	-0.170
6	C	-0.170
7	C	-0.154
8	C	-0.609
9	H	0.237
10	H	0.178
11	H	0.178
12	H	0.169
13	H	0.169
14	H	0.168

<r²>	264.279
(<r²>)^1/2	16.257

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)