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	hartrees
Energy at 0K	-47.808633
Energy at 298.15K	-47.813204
HF Energy	-47.175455
Nuclear repulsion energy	142.431615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3449	3333	42.16
2	A	3198	3090	15.89
3	A	3178	3071	34.34
4	A	3145	3039	0.12
5	A	2054	1985	0.26
6	A	1610	1556	6.70
7	A	1495	1445	18.08
8	A	1210	1169	0.00
9	A	1199	1159	2.42
10	A	1032	997	6.47
11	A	994	960	0.31
12	A	750	724	2.83
13	A	457	442	0.03
14	A	912	881	0.00
15	A	839	811	0.00
16	A	400	386	0.00
17	A	893	863	8.84
18	A	881	851	0.43
19	A	747	722	128.46
20	A	654	632	9.24
21	A	611	591	73.40
22	A	532	514	19.69
23	A	337	325	0.71
24	A	140	135	1.71
25	A	3185	3077	48.33
26	A	3159	3052	5.85
27	A	1582	1528	2.48
28	A	1452	1403	4.94
29	A	1384	1337	0.00
30	A	1346	1300	0.00
31	A	1190	1150	0.01
32	A	1084	1048	6.33
33	A	659	637	71.66
34	A	621	600	0.10
35	A	484	468	1.65
36	A	128	124	1.18

Atom	y (Å)	z (Å)
C1	0.000	0.603
C2	0.000	2.079
C3	1.253	-0.123
C4	-1.253	-0.123
C5	1.248	-1.562
C6	-1.248	-1.562
C7	0.000	-2.285
C8	0.000	3.358
H9	0.000	4.434
H10	2.200	0.435
H11	-2.200	0.435
H12	2.202	-2.110
H13	-2.202	-2.110
H14	0.000	-3.385

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4760	1.4483	1.4483	2.4982	2.4982	2.8873	2.7552	3.8312	2.2062	2.2062	3.4936	3.4936	3.9880
C2	1.4760		2.5335	2.5335	3.8482	3.8482	4.3633	1.2792	2.3552	2.7460	2.7460	4.7319	4.7319	5.4640
C3	1.4483	2.5335		2.5066	1.4385	2.8851	2.4986	3.6998	4.7263	1.0989	3.4979	2.2014	3.9856	3.4946
C4	1.4483	2.5335	2.5066		2.8851	1.4385	2.4986	3.6998	4.7263	3.4979	1.0989	3.9856	2.2014	3.4946
C5	2.4982	3.8482	1.4385	2.8851		2.4952	1.4420	5.0753	6.1240	2.2122	3.9839	1.1005	3.4928	2.2096
C6	2.4982	3.8482	2.8851	1.4385	2.4952		1.4420	5.0753	6.1240	3.9839	2.2122	3.4928	1.1005	2.2096
C7	2.8873	4.3633	2.4986	2.4986	1.4420	1.4420		5.6426	6.7186	3.4980	3.4980	2.2089	2.2089	1.1006
C8	2.7552	1.2792	3.6998	3.6998	5.0753	5.0753	5.6426		1.0760	3.6581	3.6581	5.8943	5.8943	6.7432
H9	3.8312	2.3552	4.7263	4.7263	6.1240	6.1240	6.7186	1.0760		4.5639	4.5639	6.9041	6.9041	7.8192
H10	2.2062	2.7460	1.0989	3.4979	2.2122	3.9839	3.4980	3.6581	4.5639		4.3996	2.5447	5.0844	4.4085
H11	2.2062	2.7460	3.4979	1.0989	3.9839	2.2122	3.4980	3.6581	4.5639	4.3996		5.0844	2.5447	4.4085
H12	3.4936	4.7319	2.2014	3.9856	1.1005	3.4928	2.2089	5.8943	6.9041	2.5447	5.0844		4.4039	2.5448
H13	3.4936	4.7319	3.9856	2.2014	3.4928	1.1005	2.2089	5.8943	6.9041	5.0844	2.5447	4.4039		2.5448
H14	3.9880	5.4640	3.4946	3.4946	2.2096	2.2096	1.1006	6.7432	7.8192	4.4085	4.4085	2.5448	2.5448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	119.849
C1	C3	H10	119.389	C1	C4	C6	119.849
C1	C4	H11	119.389	C2	C1	C3	120.077
C2	C1	C4	120.077	C2	C8	H9	180.000
C3	C1	C4	119.846	C3	C5	C7	120.322
C3	C5	H12	119.636	C4	C6	C7	120.322
C4	C6	H13	119.636	C5	C3	H10	120.762
C5	C7	C6	119.812	C5	C7	H14	120.094
C6	C4	H11	120.762	C6	C7	H14	120.094
C7	C5	H12	120.042	C7	C6	H13	120.042

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)