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	hartrees
Energy at 0K	-304.516545
Energy at 298.15K	-304.521095
Nuclear repulsion energy	296.047374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3272	194.31
2	A	3502	3099	4.22
3	A	3488	3087	8.18
4	A	3471	3072	0.04
5	A	2390	2115	34.09
6	A	1759	1557	2.84
7	A	1627	1440	28.45
8	A	1289	1140	1.75
9	A	1261	1116	0.09
10	A	1110	982	0.00
11	A	1060	938	0.65
12	A	806	713	1.63
13	A	484	428	0.14
14	A	1046	925	0.00
15	A	908	804	0.00
16	A	423	374	0.00
17	A	1063	941	0.01
18	A	984	871	1.57
19	A	808	715	22.00
20	A	740	655	6.93
21	A	725	642	22.25
22	A	569	504	3.03
23	A	376	333	0.80
24	A	145	128	0.70
25	A	3494	3093	18.16
26	A	3481	3081	0.00
27	A	1730	1531	0.86
28	A	1571	1390	15.65
29	A	1415	1253	0.51
30	A	1356	1200	0.01
31	A	1248	1105	0.00
32	A	1164	1030	0.03
33	A	755	668	18.14
34	A	656	581	0.05
35	A	554	490	1.20
36	A	162	144	0.56

Atom	y (Å)	z (Å)
C1	0.000	0.597
C2	0.000	2.051
C3	1.222	-0.123
C4	-1.222	-0.123
C5	1.217	-1.525
C6	-1.217	-1.525
C7	0.000	-2.229
C8	0.000	3.258
H9	0.000	4.338
H10	2.172	0.428
H11	-2.172	0.428
H12	2.168	-2.073
H13	-2.168	-2.073
H14	0.000	-3.327

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4544	1.4186	1.4186	2.4463	2.4463	2.8259	2.6613	3.7408	2.1781	2.1781	3.4391	3.4391	3.9234
C2	1.4544		2.4945	2.4945	3.7779	3.7779	4.2803	1.2068	2.2864	2.7115	2.7115	4.6592	4.6592	5.3778
C3	1.4186	2.4945		2.4445	1.4020	2.8134	2.4348	3.5955	4.6254	1.0975	3.4382	2.1668	3.9108	3.4285
C4	1.4186	2.4945	2.4445		2.8134	1.4020	2.4348	3.5955	4.6254	3.4382	1.0975	3.9108	2.1668	3.4285
C5	2.4463	3.7779	1.4020	2.8134		2.4339	1.4058	4.9358	5.9879	2.1737	3.9109	1.0974	3.4289	2.1738
C6	2.4463	3.7779	2.8134	1.4020	2.4339		1.4058	4.9358	5.9879	3.9109	2.1737	3.4289	1.0974	2.1738
C7	2.8259	4.2803	2.4348	2.4348	1.4058	1.4058		5.4872	6.5667	3.4312	3.4312	2.1737	2.1737	1.0975
C8	2.6613	1.2068	3.5955	3.5955	4.9358	4.9358	5.4872		1.0795	3.5676	3.5676	5.7549	5.7549	6.5846
H9	3.7408	2.2864	4.6254	4.6254	5.9879	5.9879	6.5667	1.0795		4.4726	4.4726	6.7671	6.7671	7.6642
H10	2.1781	2.7115	1.0975	3.4382	2.1737	3.9109	3.4312	3.5676	4.4726		4.3430	2.5003	5.0083	4.3368
H11	2.1781	2.7115	3.4382	1.0975	3.9109	2.1737	3.4312	3.5676	4.4726	4.3430		5.0083	2.5003	4.3368
H12	3.4391	4.6592	2.1668	3.9108	1.0974	3.4289	2.1737	5.7549	6.7671	2.5003	5.0083		4.3361	2.5044
H13	3.4391	4.6592	3.9108	2.1668	3.4289	1.0974	2.1737	5.7549	6.7671	5.0083	2.5003	4.3361		2.5044
H14	3.9234	5.3778	3.4285	3.4285	2.1738	2.1738	1.0975	6.5846	7.6642	4.3368	4.3368	2.5044	2.5044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.288
C1	C3	H10	119.369	C1	C4	C6	120.288
C1	C4	H11	119.369	C2	C1	C3	120.506
C2	C1	C4	120.506	C2	C8	H9	180.000
C3	C1	C4	118.988	C3	C5	C7	120.259
C3	C5	H12	119.706	C4	C6	C7	120.259
C4	C6	H13	119.706	C5	C3	H10	120.343
C5	C7	C6	119.919	C5	C7	H14	120.041
C6	C4	H11	120.343	C6	C7	H14	120.041
C7	C5	H12	120.035	C7	C6	H13	120.035

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3PW91/STO-3G

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	-0.009
2	C	-0.041
3	C	-0.072
4	C	-0.072
5	C	-0.082
6	C	-0.082
7	C	-0.079
8	C	-0.133
9	H	0.121
10	H	0.093
11	H	0.093
12	H	0.088
13	H	0.088
14	H	0.087

<r²>	267.525
(<r²>)^1/2	16.356

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)