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	hartrees
Energy at 0K	-305.383940
Energy at 298.15K	-305.388582
HF Energy	-304.666222
Nuclear repulsion energy	296.399638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3482	3301	55.98
2	A	3221	3053	10.69
3	A	3200	3033	5.38
4	A	3187	3021	1.26
5	A	2130	2019	0.84
6	A	1605	1522	3.41
7	A	1535	1455	18.63
8	A	1248	1183	0.02
9	A	1214	1151	2.32
10	A	1060	1005	2.55
11	A	1021	968	0.58
12	A	775	735	2.33
13	A	483	458	0.02
14	A	921	873	0.00
15	A	824	781	0.00
16	A	410	389	0.00
17	A	929	881	0.19
18	A	871	826	0.68
19	A	724	687	117.75
20	A	662	627	1.37
21	A	584	554	13.74
22	A	474	450	24.23
23	A	300	284	0.21
24	A	127	120	1.17
25	A	3209	3042	18.63
26	A	3190	3024	0.05
27	A	1577	1495	3.18
28	A	1491	1414	5.63
29	A	1391	1318	0.21
30	A	1303	1235	0.06
31	A	1241	1176	0.00
32	A	1104	1047	2.48
33	A	677	641	40.65
34	A	658	624	2.68
35	A	543	515	4.33
36	A	162	153	1.21

Atom	y (Å)	z (Å)
C1	0.000	0.594
C2	0.000	2.037
C3	1.221	-0.120
C4	-1.221	-0.120
C5	1.217	-1.524
C6	-1.217	-1.524
C7	0.000	-2.230
C8	0.000	3.262
H9	0.000	4.327
H10	2.160	0.428
H11	-2.160	0.428
H12	2.160	-2.064
H13	-2.160	-2.064
H14	0.000	-3.316

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4434	1.4144	1.4144	2.4422	2.4422	2.8237	2.6685	3.7331	2.1666	2.1666	3.4247	3.4247	3.9103
C2	1.4434		2.4789	2.4789	3.7630	3.7630	4.2671	1.2252	2.2897	2.6935	2.6935	4.6351	4.6351	5.3537
C3	1.4144	2.4789		2.4421	1.4036	2.8130	2.4377	3.5961	4.6116	1.0876	3.4255	2.1587	3.8997	3.4217
C4	1.4144	2.4789	2.4421		2.8130	1.4036	2.4377	3.5961	4.6116	3.4255	1.0876	3.8997	2.1587	3.4217
C5	2.4422	3.7630	1.4036	2.8130		2.4336	1.4069	4.9383	5.9758	2.1681	3.9006	1.0867	3.4193	2.1667
C6	2.4422	3.7630	2.8130	1.4036	2.4336		1.4069	4.9383	5.9758	3.9006	2.1681	3.4193	1.0867	2.1667
C7	2.8237	4.2671	2.4377	2.4377	1.4069	1.4069		5.4922	6.5568	3.4253	3.4253	2.1659	2.1659	1.0866
C8	2.6685	1.2252	3.5961	3.5961	4.9383	4.9383	5.4922		1.0646	3.5635	3.5635	5.7476	5.7476	6.5788
H9	3.7331	2.2897	4.6116	4.6116	5.9758	5.9758	6.5568	1.0646		4.4571	4.4571	6.7460	6.7460	7.6434
H10	2.1666	2.6935	1.0876	3.4255	2.1681	3.9006	3.4253	3.5635	4.4571		4.3205	2.4924	4.9873	4.3232
H11	2.1666	2.6935	3.4255	1.0876	3.9006	2.1681	3.4253	3.5635	4.4571	4.3205		4.9873	2.4924	4.3232
H12	3.4247	4.6351	2.1587	3.8997	1.0867	3.4193	2.1659	5.7476	6.7460	2.4924	4.9873		4.3192	2.4965
H13	3.4247	4.6351	3.8997	2.1587	3.4193	1.0867	2.1659	5.7476	6.7460	4.9873	2.4924	4.3192		2.4965
H14	3.9103	5.3537	3.4217	3.4217	2.1667	2.1667	1.0866	6.5788	7.6434	4.3232	4.3232	2.4965	2.4965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.140
C1	C3	H10	119.405	C1	C4	C6	120.140
C1	C4	H11	119.405	C2	C1	C3	120.314
C2	C1	C4	120.314	C2	C8	H9	180.000
C3	C1	C4	119.372	C3	C5	C7	120.304
C3	C5	H12	119.648	C4	C6	C7	120.304
C4	C6	H13	119.648	C5	C3	H10	120.455
C5	C7	C6	119.740	C5	C7	H14	120.130
C6	C4	H11	120.455	C6	C7	H14	120.130
C7	C5	H12	120.048	C7	C6	H13	120.048

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)