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	hartrees
Energy at 0K	-308.278314
Energy at 298.15K	-308.283218
HF Energy	-308.278314
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3505	3325	74.50
2	A₁	3253	3086	8.09
3	A₁	3241	3074	17.42
4	A₁	3222	3056	0.38
5	A₁	2266	2149	1.87
6	A₁	1695	1608	1.97
7	A₁	1558	1477	17.33
8	A₁	1243	1179	1.14
9	A₁	1225	1162	0.00
10	A₁	1069	1014	3.47
11	A₁	1026	973	0.24
12	A₁	784	744	2.90
13	A₁	474	450	0.26
14	A₂	993	942	0.00
15	A₂	872	827	0.00
16	A₂	415	394	0.00
17	B₁	1016	964	0.10
18	B₁	947	898	4.64
19	B₁	784	744	43.68
20	B₁	712	675	27.52
21	B₁	609	578	49.89
22	B₁	567	538	6.67
23	B₁	379	360	2.26
24	B₁	144	137	1.46
25	B₂	3248	3080	22.51
26	B₂	3231	3064	4.35
27	B₂	1664	1578	1.05
28	B₂	1504	1427	5.87
29	B₂	1372	1301	0.29
30	B₂	1338	1269	0.25
31	B₂	1202	1141	0.02
32	B₂	1122	1064	4.18
33	B₂	653	619	39.98
34	B₂	638	605	5.22
35	B₂	540	512	3.38
36	B₂	158	150	0.94

Atom	y (Å)	z (Å)
C1	0.000	0.588
C2	0.000	2.021
C3	1.209	-0.119
C4	-1.209	-0.119
C5	1.205	-1.508
C6	-1.205	-1.508
C7	0.000	-2.205
C8	0.000	3.225
H9	0.000	4.292
H10	2.145	0.429
H11	-2.145	0.429
H12	2.147	-2.048
H13	-2.147	-2.048
H14	0.000	-3.291

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4330	1.4010	1.4010	2.4179	2.4179	2.7935	2.6367	3.7038	2.1510	2.1510	3.3998	3.3998	3.8791
C2	1.4330		2.4584	2.4584	3.7292	3.7292	4.2265	1.2038	2.2708	2.6711	2.6711	4.6008	4.6008	5.3121
C3	1.4010	2.4584		2.4185	1.3888	2.7852	2.4112	3.5561	4.5740	1.0850	3.3990	2.1446	3.8709	3.3944
C4	1.4010	2.4584	2.4185		2.7852	1.3888	2.4112	3.5561	4.5740	3.3990	1.0850	3.8709	2.1446	3.3944
C5	2.4179	3.7292	1.3888	2.7852		2.4100	1.3922	4.8839	5.9238	2.1537	3.8701	1.0857	3.3950	2.1519
C6	2.4179	3.7292	2.7852	1.3888	2.4100		1.3922	4.8839	5.9238	3.8701	2.1537	3.3950	1.0857	2.1519
C7	2.7935	4.2265	2.4112	2.4112	1.3922	1.3922		5.4302	6.4973	3.3977	3.3977	2.1526	2.1526	1.0856
C8	2.6367	1.2038	3.5561	3.5561	4.8839	4.8839	5.4302		1.0670	3.5235	3.5235	5.6933	5.6933	6.5159
H9	3.7038	2.2708	4.5740	4.5740	5.9238	5.9238	6.4973	1.0670		4.4181	4.4181	6.6937	6.6937	7.5829
H10	2.1510	2.6711	1.0850	3.3990	2.1537	3.8701	3.3977	3.5235	4.4181		4.2903	2.4777	4.9558	4.2946
H11	2.1510	2.6711	3.3990	1.0850	3.8701	2.1537	3.3977	3.5235	4.4181	4.2903		4.9558	2.4777	4.2946
H12	3.3998	4.6008	2.1446	3.8709	1.0857	3.3950	2.1526	5.6933	6.6937	2.4777	4.9558		4.2936	2.4806
H13	3.3998	4.6008	3.8709	2.1446	3.3950	1.0857	2.1526	5.6933	6.6937	4.9558	2.4777	4.2936		2.4806
H14	3.8791	5.3121	3.3944	3.3944	2.1519	2.1519	1.0856	6.5159	7.5829	4.2946	4.2946	2.4806	2.4806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.153
C1	C3	H10	119.281	C1	C4	C6	120.153
C1	C4	H11	119.281	C2	C1	C3	120.329
C2	C1	C4	120.329	C2	C8	H9	180.000
C3	C1	C4	119.342	C3	C5	C7	120.232
C3	C5	H12	119.655	C4	C6	C7	120.232
C4	C6	H13	119.655	C5	C3	H10	120.567
C5	C7	C6	119.889	C5	C7	H14	120.055
C6	C4	H11	120.567	C6	C7	H14	120.055
C7	C5	H12	120.114	C7	C6	H13	120.114

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: wB97X-D/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	0.009
2	C	0.321
3	C	-0.166
4	C	-0.166
5	C	-0.173
6	C	-0.173
7	C	-0.159
8	C	-0.629
9	H	0.249
10	H	0.184
11	H	0.184
12	H	0.173
13	H	0.173
14	H	0.172

<r²>	263.846
(<r²>)^1/2	16.243

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)