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	hartrees
Energy at 0K	-306.970691
Energy at 298.15K	-306.974928
HF Energy	-306.265369
Nuclear repulsion energy	295.079517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3329	50.64
2	A	3211	3072	18.83
3	A	3189	3051	11.13
4	A	3175	3037	1.94
5	A	2113	2022	0.94
6	A	1635	1564	4.34
7	A	1534	1468	16.95
8	A	1242	1188	0.13
9	A	1227	1174	2.02
10	A	1060	1014	3.87
11	A	1026	982	0.11
12	A	775	742	2.13
13	A	478	457	0.05
14	A	853	816	0.00
15	A	788	754	0.00
16	A	391	374	0.00
17	A	861	824	0.40
18	A	828	792	0.00
19	A	700	669	111.51
20	A	572	547	18.45
21	A	462	442	5.32
22	A	425	407	21.55
23	A	234	224	5.00
24	A	96	92	0.00
25	A	3199	3060	36.57
26	A	3179	3042	0.18
27	A	1604	1535	2.22
28	A	1489	1425	4.68
29	A	1389	1329	0.04
30	A	1359	1300	0.00
31	A	1230	1177	0.02
32	A	1113	1065	3.12
33	A	666	637	44.14
34	A	645	617	5.85
35	A	545	521	6.51
36	A	168	160	1.09

Atom	y (Å)	z (Å)
C1	0.000	0.597
C2	0.000	2.045
C3	1.225	-0.122
C4	-1.225	-0.122
C5	1.221	-1.531
C6	-1.221	-1.531
C7	0.000	-2.240
C8	0.000	3.281
H9	0.000	4.351
H10	2.169	0.427
H11	-2.169	0.427
H12	2.168	-2.073
H13	-2.168	-2.073
H14	0.000	-3.331

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4478	1.4205	1.4205	2.4537	2.4537	2.8376	2.6836	3.7534	2.1758	2.1758	3.4397	3.4397	3.9284
C2	1.4478		2.4891	2.4891	3.7788	3.7788	4.2854	1.2358	2.3056	2.7061	2.7061	4.6540	4.6540	5.3762
C3	1.4205	2.4891		2.4503	1.4092	2.8234	2.4474	3.6164	4.6371	1.0919	3.4384	2.1673	3.9144	3.4354
C4	1.4205	2.4891	2.4503		2.8234	1.4092	2.4474	3.6164	4.6371	3.4384	1.0919	3.9144	2.1673	3.4354
C5	2.4537	3.7788	1.4092	2.8234		2.4429	1.4125	4.9643	6.0071	2.1753	3.9153	1.0910	3.4326	2.1755
C6	2.4537	3.7788	2.8234	1.4092	2.4429		1.4125	4.9643	6.0071	3.9153	2.1753	3.4326	1.0910	2.1755
C7	2.8376	4.2854	2.4474	2.4474	1.4125	1.4125		5.5212	6.5910	3.4381	3.4381	2.1745	2.1745	1.0908
C8	2.6836	1.2358	3.6164	3.6164	4.9643	4.9643	5.5212		1.0698	3.5846	3.5846	5.7763	5.7763	6.6120
H9	3.7534	2.3056	4.6371	4.6371	6.0071	6.0071	6.5910	1.0698		4.4833	4.4833	6.7798	6.7798	7.6819
H10	2.1758	2.7061	1.0919	3.4384	2.1753	3.9153	3.4381	3.5846	4.4833		4.3383	2.5002	5.0063	4.3394
H11	2.1758	2.7061	3.4384	1.0919	3.9153	2.1753	3.4381	3.5846	4.4833	4.3383		5.0063	2.5002	4.3394
H12	3.4397	4.6540	2.1673	3.9144	1.0910	3.4326	2.1745	5.7763	6.7798	2.5002	5.0063		4.3362	2.5067
H13	3.4397	4.6540	3.9144	2.1673	3.4326	1.0910	2.1745	5.7763	6.7798	5.0063	2.5002	4.3362		2.5067
H14	3.9284	5.3762	3.4354	3.4354	2.1755	2.1755	1.0908	6.6120	7.6819	4.3394	4.3394	2.5067	2.5067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.253
C1	C3	H10	119.427	C1	C4	C6	120.253
C1	C4	H11	119.427	C2	C1	C3	120.403
C2	C1	C4	120.403	C2	C8	H9	180.000
C3	C1	C4	119.193	C3	C5	C7	120.300
C3	C5	H12	119.653	C4	C6	C7	120.300
C4	C6	H13	119.653	C5	C3	H10	120.320
C5	C7	C6	119.701	C5	C7	H14	120.150
C6	C4	H11	120.320	C6	C7	H14	120.150
C7	C5	H12	120.047	C7	C6	H13	120.047

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)