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	hartrees
Energy at 0K	-48.352073
Energy at 298.15K	-48.356981
HF Energy	-47.340659
Nuclear repulsion energy	145.772401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3315	66.31
2	A	3225	3073	10.55
3	A	3213	3062	13.81
4	A	3197	3046	0.49
5	A	2104	2005	0.00
6	A	1635	1558	5.14
7	A	1517	1445	18.03
8	A	1218	1161	2.00
9	A	1205	1148	0.03
10	A	1046	996	4.80
11	A	1011	963	0.05
12	A	983	936	4.35
13	A	886	844	4.29
14	A	766	730	2.66
15	A	750	714	33.22
16	A	716	682	145.53
17	A	668	637	0.54
18	A	589	561	3.70
19	A	463	441	0.28
20	A	386	368	8.25
21	A	155	148	2.39
22	A	3220	3068	25.68
23	A	3205	3054	2.38
24	A	1610	1534	2.43
25	A	1472	1403	4.99
26	A	1425	1357	0.06
27	A	1340	1277	0.04
28	A	1184	1129	0.01
29	A	1097	1045	5.05
30	A	911	868	4.40
31	A	839	799	0.03
32	A	722	688	61.51
33	A	625	596	0.09
34	A	526	501	4.21
35	A	388	370	0.07
36	A	160	152	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.591	0.000
C2	0.046	2.032	0.000
C3	-0.017	-0.118	1.223
C4	-0.017	-0.118	-1.223
C5	-0.017	-1.523	1.219
C6	-0.017	-1.523	-1.219
C7	-0.063	-2.228	0.000
C8	0.072	3.260	0.000
H9	0.096	4.328	0.000
H10	0.012	0.435	2.160
H11	0.012	0.435	-2.160
H12	-0.050	-2.063	2.163
H13	-0.050	-2.063	-2.163
H14	-0.061	-3.316	0.000

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4411	1.4146	1.4146	2.4405	2.4405	2.8202	2.6697	3.7379	2.1660	2.1660	3.4248	3.4248	3.9083
C2	1.4411		2.4745	2.4745	3.7585	3.7585	4.2612	1.2286	2.2968	2.6869	2.6869	4.6323	4.6323	5.3494
C3	1.4146	2.4745		2.4469	1.4049	2.8173	2.4393	3.5941	4.6129	1.0881	3.4287	2.1605	3.9055	3.4246
C4	1.4146	2.4745	2.4469		2.8173	1.4049	2.4393	3.5941	4.6129	3.4287	1.0881	3.9055	2.1605	3.4246
C5	2.4405	3.7585	1.4049	2.8173		2.4372	1.4085	4.9368	5.9778	2.1726	3.9052	1.0886	3.4247	2.1687
C6	2.4405	3.7585	2.8173	1.4049	2.4372		1.4085	4.9368	5.9778	3.9052	2.1726	3.4247	1.0886	2.1687
C7	2.8202	4.2612	2.4393	2.4393	1.4085	1.4085		5.4898	6.5580	3.4295	3.4295	2.1694	2.1694	1.0885
C8	2.6697	1.2286	3.5941	3.5941	4.9368	4.9368	5.4898		1.0682	3.5573	3.5573	5.7475	5.7475	6.5780
H9	3.7379	2.2968	4.6129	4.6129	5.9778	5.9778	6.5580	1.0682		4.4535	4.4535	6.7491	6.7491	7.6462
H10	2.1660	2.6869	1.0881	3.4287	2.1726	3.9052	3.4295	3.5573	4.4535		4.3206	2.4987	4.9935	4.3293
H11	2.1660	2.6869	3.4287	1.0881	3.9052	2.1726	3.4295	3.5573	4.4535	4.3206		4.9935	2.4987	4.3293
H12	3.4248	4.6323	2.1605	3.9055	1.0886	3.4247	2.1694	5.7475	6.7491	2.4987	4.9935		4.3261	2.4999
H13	3.4248	4.6323	3.9055	2.1605	3.4247	1.0886	2.1694	5.7475	6.7491	4.9935	2.4987	4.3261		2.4999
H14	3.9083	5.3494	3.4246	3.4246	2.1687	2.1687	1.0885	6.5780	7.6462	4.3293	4.3293	2.4999	2.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	179.924	C1	C3	C5	119.892
C1	C3	H10	119.297	C1	C4	C6	119.892
C1	C4	H11	119.297	C2	C1	C3	120.116
C2	C1	C4	120.116	C2	C8	H9	179.936
C3	C1	C4	119.740	C3	C5	C7	120.227
C3	C5	H12	119.558	C4	C6	C7	120.227
C4	C6	H13	119.558	C5	C3	H10	120.724
C5	C7	C6	119.801	C5	C7	H14	120.026
C6	C4	H11	120.724	C6	C7	H14	120.026
C7	C5	H12	120.085	C7	C6	H13	120.085

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2/CEP-121G*

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-121G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)