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	hartrees
Energy at 0K	-308.290148
Energy at 298.15K	-308.294872
HF Energy	-308.290148
Nuclear repulsion energy	298.622826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3426	3378	80.24
2	A₁	3149	3105	5.08
3	A₁	3137	3093	22.70
4	A₁	3116	3073	0.37
5	A₁	2151	2121	8.25
6	A₁	1603	1580	1.84
7	A₁	1492	1471	13.02
8	A₁	1204	1187	1.46
9	A₁	1178	1162	0.08
10	A₁	1031	1016	3.36
11	A₁	1000	986	0.01
12	A₁	764	754	2.40
13	A₁	466	459	0.30
14	A₂	954	940	0.00
15	A₂	829	818	0.00
16	A₂	398	392	0.00
17	B₁	973	960	0.09
18	B₁	908	895	3.59
19	B₁	754	743	39.73
20	B₁	688	678	32.36
21	B₁	585	577	35.69
22	B₁	531	523	11.53
23	B₁	353	348	2.48
24	B₁	131	130	1.47
25	B₂	3146	3102	25.37
26	B₂	3126	3082	7.33
27	B₂	1573	1551	1.45
28	B₂	1445	1425	4.21
29	B₂	1336	1317	0.30
30	B₂	1304	1285	0.02
31	B₂	1164	1148	0.00
32	B₂	1081	1066	4.90
33	B₂	634	625	37.69
34	B₂	625	616	4.10
35	B₂	522	514	2.04
36	B₂	150	148	1.05

Atom	y (Å)	z (Å)
C1	0.000	0.595
C2	0.000	2.019
C3	1.213	-0.119
C4	-1.213	-0.119
C5	1.208	-1.511
C6	-1.208	-1.511
C7	0.000	-2.211
C8	0.000	3.230
H9	0.000	4.295
H10	2.149	0.430
H11	-2.149	0.430
H12	2.150	-2.051
H13	-2.150	-2.051
H14	0.000	-3.297

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4240	1.4079	1.4079	2.4279	2.4279	2.8063	2.6346	3.6997	2.1554	2.1554	3.4099	3.4099	3.8923
C2	1.4240		2.4586	2.4586	3.7310	3.7310	4.2303	1.2106	2.2757	2.6729	2.6729	4.6035	4.6035	5.3163
C3	1.4079	2.4586		2.4263	1.3916	2.7926	2.4182	3.5620	4.5778	1.0850	3.4067	2.1473	3.8787	3.4015
C4	1.4079	2.4586	2.4263		2.7926	1.3916	2.4182	3.5620	4.5778	3.4067	1.0850	3.8787	2.1473	3.4015
C5	2.4279	3.7310	1.3916	2.7926		2.4160	1.3963	4.8921	5.9301	2.1568	3.8776	1.0861	3.4013	2.1564
C6	2.4279	3.7310	2.7926	1.3916	2.4160		1.3963	4.8921	5.9301	3.8776	2.1568	3.4013	1.0861	2.1564
C7	2.8063	4.2303	2.4182	2.4182	1.3963	1.3963		5.4409	6.5060	3.4048	3.4048	2.1560	2.1560	1.0860
C8	2.6346	1.2106	3.5620	3.5620	4.8921	4.8921	5.4409		1.0651	3.5296	3.5296	5.7021	5.7021	6.5269
H9	3.6997	2.2757	4.5778	4.5778	5.9301	5.9301	6.5060	1.0651		4.4223	4.4223	6.7006	6.7006	7.5919
H10	2.1554	2.6729	1.0850	3.4067	2.1568	3.8776	3.4048	3.5296	4.4223		4.2980	2.4812	4.9637	4.3021
H11	2.1554	2.6729	3.4067	1.0850	3.8776	2.1568	3.4048	3.5296	4.4223	4.2980		4.9637	2.4812	4.3021
H12	3.4099	4.6035	2.1473	3.8787	1.0861	3.4013	2.1560	5.7021	6.7006	2.4812	4.9637		4.3001	2.4848
H13	3.4099	4.6035	3.8787	2.1473	3.4013	1.0861	2.1560	5.7021	6.7006	4.9637	2.4812	4.3001		2.4848
H14	3.8923	5.3163	3.4015	3.4015	2.1564	2.1564	1.0860	6.5269	7.5919	4.3021	4.3021	2.4848	2.4848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.211
C1	C3	H10	119.175	C1	C4	C6	120.211
C1	C4	H11	119.175	C2	C1	C3	120.430
C2	C1	C4	120.430	C2	C8	H9	180.000
C3	C1	C4	119.140	C3	C5	C7	120.302
C3	C5	H12	119.635	C4	C6	C7	120.302
C4	C6	H13	119.635	C5	C3	H10	120.615
C5	C7	C6	119.834	C5	C7	H14	120.083
C6	C4	H11	120.615	C6	C7	H14	120.083
C7	C5	H12	120.063	C7	C6	H13	120.063

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B97D3/cc-pVTZ

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	0.144
2	C	0.065
3	C	-0.106
4	C	-0.106
5	C	-0.079
6	C	-0.079
7	C	-0.105
8	C	-0.321
9	H	0.102
10	H	0.095
11	H	0.095
12	H	0.099
13	H	0.099
14	H	0.099

<r²>	265.234
(<r²>)^1/2	16.286

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)