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	hartrees
Energy at 0K	-308.298000
Energy at 298.15K	-308.302984
HF Energy	-308.298000
Nuclear repulsion energy	298.867171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3493	3328	89.72
2	A₁	3249	3095	7.66
3	A₁	3237	3083	13.49
4	A₁	3219	3066	0.40
5	A₁	2252	2145	8.69
6	A₁	1685	1605	2.42
7	A₁	1545	1472	16.18
8	A₁	1237	1178	1.02
9	A₁	1217	1159	0.01
10	A₁	1063	1013	5.35
11	A₁	1022	973	0.15
12	A₁	782	745	2.79
13	A₁	473	451	0.26
14	A₂	1002	955	0.00
15	A₂	868	827	0.00
16	A₂	413	394	0.00
17	B₁	1019	970	0.01
18	B₁	947	902	3.99
19	B₁	781	744	44.01
20	B₁	708	675	45.52
21	B₁	639	609	70.09
22	B₁	567	540	2.36
23	B₁	379	361	6.27
24	B₁	143	136	2.66
25	B₂	3243	3090	19.21
26	B₂	3227	3074	3.15
27	B₂	1654	1575	0.93
28	B₂	1492	1421	5.00
29	B₂	1364	1300	0.44
30	B₂	1333	1270	0.64
31	B₂	1193	1136	0.06
32	B₂	1115	1062	5.96
33	B₂	674	642	51.13
34	B₂	637	607	1.91
35	B₂	539	514	6.73
36	B₂	160	152	1.89

Atom	y (Å)	z (Å)
C1	0.000	0.588
C2	0.000	2.022
C3	1.210	-0.119
C4	-1.210	-0.119
C5	1.206	-1.510
C6	-1.206	-1.510
C7	0.000	-2.208
C8	0.000	3.228
H9	0.000	4.295
H10	2.146	0.429
H11	-2.146	0.429
H12	2.148	-2.049
H13	-2.148	-2.049
H14	0.000	-3.293

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4339	1.4020	1.4020	2.4197	2.4197	2.7958	2.6402	3.7070	2.1521	2.1521	3.4012	3.4012	3.8811
C2	1.4339		2.4599	2.4599	3.7319	3.7319	4.2297	1.2063	2.2731	2.6729	2.6729	4.6030	4.6030	5.3150
C3	1.4020	2.4599		2.4205	1.3901	2.7876	2.4135	3.5599	4.5775	1.0847	3.4009	2.1454	3.8728	3.3963
C4	1.4020	2.4599	2.4205		2.7876	1.3901	2.4135	3.5599	4.5775	3.4009	1.0847	3.8728	2.1454	3.3963
C5	2.4197	3.7319	1.3901	2.7876		2.4119	1.3934	4.8890	5.9287	2.1544	3.8722	1.0853	3.3966	2.1528
C6	2.4197	3.7319	2.7876	1.3901	2.4119		1.3934	4.8890	5.9287	3.8722	2.1544	3.3966	1.0853	2.1528
C7	2.7958	4.2297	2.4135	2.4135	1.3934	1.3934		5.4360	6.5028	3.3996	3.3996	2.1533	2.1533	1.0852
C8	2.6402	1.2063	3.5599	3.5599	4.8890	4.8890	5.4360		1.0668	3.5275	3.5275	5.6978	5.6978	6.5212
H9	3.7070	2.2731	4.5775	4.5775	5.9287	5.9287	6.5028	1.0668		4.4220	4.4220	6.6980	6.6980	7.5880
H10	2.1521	2.6729	1.0847	3.4009	2.1544	3.8722	3.3996	3.5275	4.4220		4.2923	2.4781	4.9575	4.2962
H11	2.1521	2.6729	3.4009	1.0847	3.8722	2.1544	3.3996	3.5275	4.4220	4.2923		4.9575	2.4781	4.2962
H12	3.4012	4.6030	2.1454	3.8728	1.0853	3.3966	2.1533	5.6978	6.6980	2.4781	4.9575		4.2950	2.4816
H13	3.4012	4.6030	3.8728	2.1454	3.3966	1.0853	2.1533	5.6978	6.6980	4.9575	2.4781	4.2950		2.4816
H14	3.8811	5.3150	3.3963	3.3963	2.1528	2.1528	1.0852	6.5212	7.5880	4.2962	4.2962	2.4816	2.4816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.139
C1	C3	H10	119.318	C1	C4	C6	120.139
C1	C4	H11	119.318	C2	C1	C3	120.316
C2	C1	C4	120.316	C2	C8	H9	180.000
C3	C1	C4	119.368	C3	C5	C7	120.241
C3	C5	H12	119.644	C4	C6	C7	120.241
C4	C6	H13	119.644	C5	C3	H10	120.542
C5	C7	C6	119.872	C5	C7	H14	120.064
C6	C4	H11	120.542	C6	C7	H14	120.064
C7	C5	H12	120.115	C7	C6	H13	120.115

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.244
2	C	-0.219
3	C	-0.050
4	C	-0.050
5	C	-0.094
6	C	-0.094
7	C	-0.164
8	C	-0.157
9	H	0.254
10	H	0.170
11	H	0.170
12	H	0.159
13	H	0.159
14	H	0.157

<r²>	265.015
(<r²>)^1/2	16.279

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)