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	hartrees
Energy at 0K	-306.520513
Energy at 298.15K	-306.525409
Nuclear repulsion energy	298.600817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3365	95.28
2	A	3166	3102	5.41
3	A	3151	3087	10.64
4	A	3131	3068	0.42
5	A	2195	2150	1.04
6	A	1652	1618	1.83
7	A	1512	1481	19.77
8	A	1242	1217	0.22
9	A	1193	1169	0.04
10	A	1054	1032	4.40
11	A	1018	998	0.19
12	A	782	766	2.51
13	A	475	465	0.27
14	A	963	943	0.00
15	A	846	828	0.00
16	A	408	400	0.00
17	A	997	977	0.19
18	A	923	904	4.51
19	A	780	764	33.31
20	A	704	689	46.62
21	A	625	613	78.80
22	A	571	560	0.23
23	A	375	367	3.65
24	A	146	143	1.56
25	A	3159	3095	13.94
26	A	3140	3076	3.19
27	A	1618	1586	1.16
28	A	1469	1439	7.63
29	A	1415	1386	0.14
30	A	1325	1298	0.10
31	A	1180	1156	0.00
32	A	1100	1077	5.67
33	A	668	655	53.94
34	A	636	623	2.48
35	A	531	520	5.09
36	A	158	155	1.01

Atom	y (Å)	z (Å)
C1	0.000	0.594
C2	0.000	2.010
C3	1.212	-0.119
C4	-1.212	-0.119
C5	1.207	-1.509
C6	-1.207	-1.509
C7	0.000	-2.208
C8	0.000	3.231
H9	0.000	4.305
H10	2.155	0.437
H11	-2.155	0.437
H12	2.156	-2.054
H13	-2.156	-2.054
H14	0.000	-3.303

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4161	1.4059	1.4059	2.4246	2.4246	2.8021	2.6370	3.7114	2.1604	2.1604	3.4151	3.4151	3.8969
C2	1.4161		2.4496	2.4496	3.7202	3.7202	4.2182	1.2209	2.2953	2.6678	2.6678	4.6009	4.6009	5.3131
C3	1.4059	2.4496		2.4239	1.3902	2.7899	2.4155	3.5621	4.5870	1.0943	3.4122	2.1537	3.8847	3.4071
C4	1.4059	2.4496	2.4239		2.7899	1.3902	2.4155	3.5621	4.5870	3.4122	1.0943	3.8847	2.1537	3.4071
C5	2.4246	3.7202	1.3902	2.7899		2.4137	1.3948	4.8911	5.9382	2.1645	3.8842	1.0949	3.4070	2.1622
C6	2.4246	3.7202	2.7899	1.3902	2.4137		1.3948	4.8911	5.9382	3.8842	2.1645	3.4070	1.0949	2.1622
C7	2.8021	4.2182	2.4155	2.4155	1.3948	1.3948		5.4391	6.5135	3.4117	3.4117	2.1617	2.1617	1.0948
C8	2.6370	1.2209	3.5621	3.5621	4.8911	4.8911	5.4391		1.0744	3.5283	3.5283	5.7082	5.7082	6.5339
H9	3.7114	2.2953	4.5870	4.5870	5.9382	5.9382	6.5135	1.0744		4.4279	4.4279	6.7153	6.7153	7.6083
H10	2.1604	2.6678	1.0943	3.4122	2.1645	3.8842	3.4117	3.5283	4.4279		4.3094	2.4913	4.9790	4.3163
H11	2.1604	2.6678	3.4122	1.0943	3.8842	2.1645	3.4117	3.5283	4.4279	4.3094		4.9790	2.4913	4.3163
H12	3.4151	4.6009	2.1537	3.8847	1.0949	3.4070	2.1617	5.7082	6.7153	2.4913	4.9790		4.3124	2.4917
H13	3.4151	4.6009	3.8847	2.1537	3.4070	1.0949	2.1617	5.7082	6.7153	4.9790	2.4913	4.3124		2.4917
H14	3.8969	5.3131	3.4071	3.4071	2.1622	2.1622	1.0948	6.5339	7.6083	4.3163	4.3163	2.4917	2.4917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.247
C1	C3	H10	119.027	C1	C4	C6	120.247
C1	C4	H11	119.027	C2	C1	C3	120.456
C2	C1	C4	120.456	C2	C8	H9	180.000
C3	C1	C4	119.088	C3	C5	C7	120.296
C3	C5	H12	119.669	C4	C6	C7	120.296
C4	C6	H13	119.669	C5	C3	H10	120.726
C5	C7	C6	119.825	C5	C7	H14	120.087
C6	C4	H11	120.726	C6	C7	H14	120.087
C7	C5	H12	120.035	C7	C6	H13	120.035

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: LSDA/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	0.028
2	C	0.067
3	C	-0.080
4	C	-0.080
5	C	-0.174
6	C	-0.174
7	C	-0.133
8	C	-0.530
9	H	0.267
10	H	0.169
11	H	0.169
12	H	0.157
13	H	0.157
14	H	0.156

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)