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	hartrees
Energy at 0K	-306.709558
Energy at 298.15K	-306.714321
Nuclear repulsion energy	300.709848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3392	3355	114.61
2	A	3128	3094	2.32
3	A	3118	3084	4.31
4	A	3101	3067	0.26
5	A	2176	2152	6.34
6	A	1633	1615	1.65
7	A	1487	1470	16.61
8	A	1222	1209	0.14
9	A	1154	1141	0.01
10	A	1038	1027	4.90
11	A	1001	990	0.31
12	A	771	763	2.08
13	A	464	459	0.43
14	A	953	943	0.00
15	A	825	816	0.00
16	A	397	393	0.00
17	A	975	964	0.12
18	A	908	898	4.35
19	A	759	750	33.37
20	A	691	683	44.45
21	A	604	597	46.62
22	A	539	534	5.15
23	A	357	353	4.13
24	A	137	135	1.81
25	A	3125	3091	4.92
26	A	3109	3075	2.09
27	A	1603	1585	1.25
28	A	1444	1428	6.82
29	A	1385	1370	0.00
30	A	1286	1272	0.02
31	A	1138	1126	0.02
32	A	1076	1064	7.41
33	A	647	640	39.06
34	A	618	611	2.03
35	A	526	520	4.90
36	A	150	149	1.22

Atom	y (Å)	z (Å)
C1	0.000	0.589
C2	0.000	1.998
C3	1.203	-0.118
C4	-1.203	-0.118
C5	1.198	-1.498
C6	-1.198	-1.498
C7	0.000	-2.192
C8	0.000	3.205
H9	0.000	4.277
H10	2.143	0.437
H11	-2.143	0.437
H12	2.145	-2.042
H13	-2.145	-2.042
H14	0.000	-3.284

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4095	1.3950	1.3950	2.4060	2.4060	2.7804	2.6167	3.6887	2.1481	2.1481	3.3939	3.3939	3.8723
C2	1.4095		2.4341	2.4341	3.6956	3.6956	4.1899	1.2072	2.2792	2.6512	2.6512	4.5738	4.5738	5.2818
C3	1.3950	2.4341		2.4057	1.3800	2.7691	2.3974	3.5343	4.5569	1.0914	3.3912	2.1419	3.8610	3.3865
C4	1.3950	2.4341	2.4057		2.7691	1.3800	2.3974	3.5343	4.5569	3.3912	1.0914	3.8610	2.1419	3.3865
C5	2.4060	3.6956	1.3800	2.7691		2.3957	1.3843	4.8535	5.8982	2.1532	3.8604	1.0919	3.3866	2.1502
C6	2.4060	3.6956	2.7691	1.3800	2.3957		1.3843	4.8535	5.8982	3.8604	2.1532	3.3866	1.0919	2.1502
C7	2.7804	4.1899	2.3974	2.3974	1.3843	1.3843		5.3972	6.4691	3.3913	3.3913	2.1501	2.1501	1.0918
C8	2.6167	1.2072	3.5343	3.5343	4.8535	4.8535	5.3972		1.0719	3.5009	3.5009	5.6685	5.6685	6.4890
H9	3.6887	2.2792	4.5569	4.5569	5.8982	5.8982	6.4691	1.0719		4.3978	4.3978	6.6730	6.6730	7.5610
H10	2.1481	2.6512	1.0914	3.3912	2.1532	3.8604	3.3913	3.5009	4.3978		4.2855	2.4784	4.9524	4.2934
H11	2.1481	2.6512	3.3912	1.0914	3.8604	2.1532	3.3913	3.5009	4.3978	4.2855		4.9524	2.4784	4.2934
H12	3.3939	4.5738	2.1419	3.8610	1.0919	3.3866	2.1501	5.6685	6.6730	2.4784	4.9524		4.2897	2.4785
H13	3.3939	4.5738	3.8610	2.1419	3.3866	1.0919	2.1501	5.6685	6.6730	4.9524	2.4784	4.2897		2.4785
H14	3.8723	5.2818	3.3865	3.3865	2.1502	2.1502	1.0918	6.4890	7.5610	4.2934	4.2934	2.4785	2.4785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.226
C1	C3	H10	119.017	C1	C4	C6	120.226
C1	C4	H11	119.017	C2	C1	C3	120.432
C2	C1	C4	120.432	C2	C8	H9	180.000
C3	C1	C4	119.136	C3	C5	C7	120.287
C3	C5	H12	119.654	C4	C6	C7	120.287
C4	C6	H13	119.654	C5	C3	H10	120.757
C5	C7	C6	119.838	C5	C7	H14	120.081
C6	C4	H11	120.757	C6	C7	H14	120.081
C7	C5	H12	120.059	C7	C6	H13	120.059

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: LSDA/cc-pVTZ

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	0.118
2	C	0.064
3	C	-0.112
4	C	-0.112
5	C	-0.108
6	C	-0.108
7	C	-0.113
8	C	-0.313
9	H	0.127
10	H	0.109
11	H	0.109
12	H	0.113
13	H	0.113
14	H	0.112

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)