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	hartrees
Energy at 0K	-307.421257
Energy at 298.15K	-307.425791
HF Energy	-306.375029
Nuclear repulsion energy	297.936349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3490	3324	60.27
2	A	3225	3071	8.67
3	A	3212	3059	16.87
4	A	3194	3042	0.41
5	A	2224	2117	0.01
6	A	1696	1615	2.45
7	A	1561	1486	18.26
8	A	1243	1184	1.39
9	A	1229	1171	0.00
10	A	1070	1019	3.03
11	A	1030	981	0.16
12	A	782	745	2.57
13	A	474	452	0.16
14	A	922	878	0.00
15	A	844	804	0.00
16	A	400	381	0.00
17	A	919	875	0.39
18	A	887	845	1.33
19	A	739	703	89.50
20	A	599	571	2.51
21	A	545	519	5.41
22	A	448	427	33.83
23	A	335	319	1.27
24	A	141	135	0.75
25	A	3219	3066	24.87
26	A	3203	3050	2.98
27	A	1667	1587	1.35
28	A	1508	1436	5.91
29	A	1370	1305	0.11
30	A	1304	1242	0.61
31	A	1204	1146	0.13
32	A	1125	1071	3.23
33	A	642	611	0.01
34	A	599	571	45.88
35	A	519	495	0.00
36	A	159	152	0.61

Atom	y (Å)	z (Å)
C1	0.000	0.587
C2	0.000	2.029
C3	1.214	-0.120
C4	-1.214	-0.120
C5	1.210	-1.515
C6	-1.210	-1.515
C7	0.000	-2.215
C8	0.000	3.244
H9	0.000	4.313
H10	2.153	0.430
H11	-2.153	0.430
H12	2.154	-2.057
H13	-2.154	-2.057
H14	0.000	-3.304

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4423	1.4045	1.4045	2.4250	2.4250	2.8018	2.6573	3.7264	2.1584	2.1584	3.4102	3.4102	3.8908
C2	1.4423		2.4681	2.4681	3.7447	3.7447	4.2441	1.2150	2.2841	2.6813	2.6813	4.6190	4.6190	5.3331
C3	1.4045	2.4681		2.4274	1.3948	2.7962	2.4211	3.5763	4.5963	1.0886	3.4112	2.1530	3.8851	3.4074
C4	1.4045	2.4681	2.4274		2.7962	1.3948	2.4211	3.5763	4.5963	3.4112	1.0886	3.8851	2.1530	3.4074
C5	2.4250	3.7447	1.3948	2.7962		2.4196	1.3978	4.9103	5.9522	2.1619	3.8848	1.0889	3.4075	2.1598
C6	2.4250	3.7447	2.7962	1.3948	2.4196		1.3978	4.9103	5.9522	3.8848	2.1619	3.4075	1.0889	2.1598
C7	2.8018	4.2441	2.4211	2.4211	1.3978	1.3978		5.4591	6.5281	3.4108	3.4108	2.1601	2.1601	1.0890
C8	2.6573	1.2150	3.5763	3.5763	4.9103	4.9103	5.4591		1.0691	3.5426	3.5426	5.7218	5.7218	6.5480
H9	3.7264	2.2841	4.5963	4.5963	5.9522	5.9522	6.5281	1.0691		4.4394	4.4394	6.7243	6.7243	7.6171
H10	2.1584	2.6813	1.0886	3.4112	2.1619	3.8848	3.4108	3.5426	4.4394		4.3055	2.4873	4.9737	4.3106
H11	2.1584	2.6813	3.4112	1.0886	3.8848	2.1619	3.4108	3.5426	4.4394	4.3055		4.9737	2.4873	4.3106
H12	3.4102	4.6190	2.1530	3.8851	1.0889	3.4075	2.1601	5.7218	6.7243	2.4873	4.9737		4.3086	2.4893
H13	3.4102	4.6190	3.8851	2.1530	3.4075	1.0889	2.1601	5.7218	6.7243	4.9737	2.4873	4.3086		2.4893
H14	3.8908	5.3331	3.4074	3.4074	2.1598	2.1598	1.0890	6.5480	7.6171	4.3106	4.3106	2.4893	2.4893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.055
C1	C3	H10	119.399	C1	C4	C6	120.055
C1	C4	H11	119.399	C2	C1	C3	120.215
C2	C1	C4	120.215	C2	C8	H9	180.000
C3	C1	C4	119.569	C3	C5	C7	120.220
C3	C5	H12	119.683	C4	C6	C7	120.220
C4	C6	H13	119.683	C5	C3	H10	120.545
C5	C7	C6	119.880	C5	C7	H14	120.060
C6	C4	H11	120.545	C6	C7	H14	120.060
C7	C5	H12	120.097	C7	C6	H13	120.097

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: QCISD/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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All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)