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	hartrees
Energy at 0K	-307.996127
Energy at 298.15K	-308.000705
Nuclear repulsion energy	297.013202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3378	85.29
2	A	3150	3106	3.94
3	A	3137	3094	17.30
4	A	3118	3075	0.29
5	A	2158	2129	1.81
6	A	1611	1589	2.11
7	A	1484	1464	13.57
8	A	1205	1188	1.39
9	A	1169	1153	0.03
10	A	1029	1015	3.09
11	A	986	972	0.14
12	A	759	748	2.46
13	A	458	452	0.33
14	A	931	918	0.00
15	A	822	811	0.00
16	A	395	390	0.00
17	A	958	944	0.06
18	A	891	879	3.20
19	A	745	735	40.03
20	A	681	672	21.43
21	A	553	545	3.60
22	A	509	502	45.33
23	A	360	355	0.65
24	A	140	138	0.90
25	A	3146	3103	18.23
26	A	3127	3084	5.77
27	A	1581	1559	1.01
28	A	1439	1419	4.20
29	A	1353	1334	0.03
30	A	1293	1275	0.03
31	A	1154	1138	0.00
32	A	1077	1063	4.26
33	A	615	606	0.02
34	A	588	580	44.16
35	A	509	502	0.01
36	A	150	148	0.54

Atom	y (Å)	z (Å)
C1	0.000	0.598
C2	0.000	2.027
C3	1.220	-0.120
C4	-1.220	-0.120
C5	1.214	-1.518
C6	-1.214	-1.518
C7	0.000	-2.222
C8	0.000	3.249
H9	0.000	4.322
H10	2.163	0.433
H11	-2.163	0.433
H12	2.163	-2.063
H13	-2.163	-2.063
H14	0.000	-3.316

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4287	1.4152	1.4152	2.4397	2.4397	2.8196	2.6510	3.7239	2.1690	2.1690	3.4289	3.4289	3.9136
C2	1.4287		2.4687	2.4687	3.7470	3.7470	4.2483	1.2223	2.2952	2.6865	2.6865	4.6261	4.6261	5.3423
C3	1.4152	2.4687		2.4393	1.3985	2.8068	2.4301	3.5827	4.6060	1.0930	3.4272	2.1598	3.9008	3.4207
C4	1.4152	2.4687	2.4393		2.8068	1.3985	2.4301	3.5827	4.6060	3.4272	1.0930	3.9008	2.1598	3.4207
C5	2.4397	3.7470	1.3985	2.8068		2.4280	1.4031	4.9193	5.9649	2.1695	3.8998	1.0940	3.4205	2.1690
C6	2.4397	3.7470	2.8068	1.3985	2.4280		1.4031	4.9193	5.9649	3.8998	2.1695	3.4205	1.0940	2.1690
C7	2.8196	4.2483	2.4301	2.4301	1.4031	1.4031		5.4706	6.5435	3.4240	3.4240	2.1687	2.1687	1.0940
C8	2.6510	1.2223	3.5827	3.5827	4.9193	4.9193	5.4706		1.0729	3.5507	3.5507	5.7351	5.7351	6.5646
H9	3.7239	2.2952	4.6060	4.6060	5.9649	5.9649	6.5435	1.0729		4.4498	4.4498	6.7410	6.7410	7.6375
H10	2.1690	2.6865	1.0930	3.4272	2.1695	3.8998	3.4240	3.5507	4.4498		4.3253	2.4956	4.9938	4.3277
H11	2.1690	2.6865	3.4272	1.0930	3.8998	2.1695	3.4240	3.5507	4.4498	4.3253		4.9938	2.4956	4.3277
H12	3.4289	4.6261	2.1598	3.9008	1.0940	3.4205	2.1687	5.7351	6.7410	2.4956	4.9938		4.3257	2.4996
H13	3.4289	4.6261	3.9008	2.1598	3.4205	1.0940	2.1687	5.7351	6.7410	4.9938	2.4956	4.3257		2.4996
H14	3.9136	5.3423	3.4207	3.4207	2.1690	2.1690	1.0940	6.5646	7.6375	4.3277	4.3277	2.4996	2.4996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.244
C1	C3	H10	119.151	C1	C4	C6	120.244
C1	C4	H11	119.151	C2	C1	C3	120.476
C2	C1	C4	120.476	C2	C8	H9	180.000
C3	C1	C4	119.049	C3	C5	C7	120.321
C3	C5	H12	119.617	C4	C6	C7	120.321
C4	C6	H13	119.617	C5	C3	H10	120.605
C5	C7	C6	119.821	C5	C7	H14	120.090
C6	C4	H11	120.605	C6	C7	H14	120.090
C7	C5	H12	120.062	C7	C6	H13	120.062

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.039
2	C	0.328
3	C	-0.081
4	C	-0.081
5	C	-0.104
6	C	-0.104
7	C	-0.089
8	C	-0.524
9	H	0.168
10	H	0.109
11	H	0.109
12	H	0.103
13	H	0.103
14	H	0.102

<r²>	267.057
(<r²>)^1/2	16.342

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)