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	hartrees
Energy at 0K	-47.302346
Energy at 298.15K	-47.307692
Nuclear repulsion energy	145.959434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3291	94.67
2	A	3412	3064	6.06
3	A	3397	3051	40.72
4	A	3369	3025	0.04
5	A	2399	2155	7.25
6	A	1799	1615	2.69
7	A	1641	1474	20.00
8	A	1295	1163	1.89
9	A	1276	1146	0.24
10	A	1115	1001	4.42
11	A	1072	962	0.07
12	A	810	728	4.70
13	A	489	439	0.15
14	A	1122	1007	0.00
15	A	980	880	0.00
16	A	443	398	0.00
17	A	1129	1014	0.28
18	A	1078	968	8.88
19	A	889	799	75.67
20	A	775	696	68.78
21	A	753	676	40.16
22	A	625	561	3.66
23	A	411	369	5.62
24	A	156	140	2.45
25	A	3408	3061	34.76
26	A	3383	3038	11.96
27	A	1771	1590	0.80
28	A	1586	1424	5.96
29	A	1443	1295	0.07
30	A	1340	1203	2.30
31	A	1220	1095	2.57
32	A	1169	1050	3.17
33	A	797	716	55.11
34	A	662	595	0.27
35	A	542	487	6.28
36	A	151	136	1.80

Atom	y (Å)	z (Å)
C1	0.000	0.584
C2	0.000	2.042
C3	1.222	-0.121
C4	-1.222	-0.121
C5	1.218	-1.524
C6	-1.218	-1.524
C7	0.000	-2.227
C8	0.000	3.266
H9	0.000	4.327
H10	2.151	0.427
H11	-2.151	0.427
H12	2.154	-2.063
H13	-2.154	-2.063
H14	0.000	-3.307

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4587	1.4103	1.4103	2.4345	2.4345	2.8105	2.6825	3.7433	2.1564	2.1564	3.4120	3.4120	3.8904
C2	1.4587		2.4845	2.4845	3.7688	3.7688	4.2692	1.2238	2.2846	2.6900	2.6900	4.6358	4.6358	5.3491
C3	1.4103	2.4845		2.4434	1.4032	2.8144	2.4345	3.6008	4.6127	1.0784	3.4165	2.1538	3.8940	3.4120
C4	1.4103	2.4845	2.4434		2.8144	1.4032	2.4345	3.6008	4.6127	3.4165	1.0784	3.8940	2.1538	3.4120
C5	2.4345	3.7688	1.4032	2.8144		2.4358	1.4060	4.9428	5.9766	2.1624	3.8927	1.0796	3.4143	2.1589
C6	2.4345	3.7688	2.8144	1.4032	2.4358		1.4060	4.9428	5.9766	3.8927	2.1624	3.4143	1.0796	2.1589
C7	2.8105	4.2692	2.4345	2.4345	1.4060	1.4060		5.4930	6.5538	3.4155	3.4155	2.1598	2.1598	1.0800
C8	2.6825	1.2238	3.6008	3.6008	4.9428	4.9428	5.4930		1.0608	3.5622	3.5622	5.7477	5.7477	6.5730
H9	3.7433	2.2846	4.6127	4.6127	5.9766	5.9766	6.5538	1.0608		4.4540	4.4540	6.7429	6.7429	7.6337
H10	2.1564	2.6900	1.0784	3.4165	2.1624	3.8927	3.4155	3.5622	4.4540		4.3014	2.4894	4.9723	4.3085
H11	2.1564	2.6900	3.4165	1.0784	3.8927	2.1624	3.4155	3.5622	4.4540	4.3014		4.9723	2.4894	4.3085
H12	3.4120	4.6358	2.1538	3.8940	1.0796	3.4143	2.1598	5.7477	6.7429	2.4894	4.9723		4.3072	2.4871
H13	3.4120	4.6358	3.8940	2.1538	3.4143	1.0796	2.1598	5.7477	6.7429	4.9723	2.4894	4.3072		2.4871
H14	3.8904	5.3491	3.4120	3.4120	2.1589	2.1589	1.0800	6.5730	7.6337	4.3085	4.3085	2.4871	2.4871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	119.823
C1	C3	H10	119.507	C1	C4	C6	119.823
C1	C4	H11	119.507	C2	C1	C3	119.977
C2	C1	C4	119.977	C2	C8	H9	180.000
C3	C1	C4	120.047	C3	C5	C7	120.133
C3	C5	H12	119.768	C4	C6	C7	120.133
C4	C6	H13	119.768	C5	C3	H10	120.670
C5	C7	C6	120.042	C5	C7	H14	119.979
C6	C4	H11	120.670	C6	C7	H14	119.979
C7	C5	H12	120.098	C7	C6	H13	120.098

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.472
2	C	-1.066
3	C	-0.070
4	C	-0.070
5	C	-0.290
6	C	-0.290
7	C	-0.285
8	C	-0.267
9	H	0.368
10	H	0.318
11	H	0.318
12	H	0.291
13	H	0.291
14	H	0.281

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)