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	hartrees
Energy at 0K	-308.283364
Energy at 298.15K	-308.288066
HF Energy	-308.283364
Nuclear repulsion energy	298.573707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3418	3374	81.11
2	A₁	3143	3102	5.24
3	A₁	3131	3090	20.31
4	A₁	3109	3069	0.46
5	A₁	2145	2117	12.64
6	A₁	1598	1577	2.32
7	A₁	1488	1468	11.67
8	A₁	1199	1184	1.76
9	A₁	1177	1162	0.11
10	A₁	1027	1014	3.94
11	A₁	986	973	0.03
12	A₁	759	749	2.26
13	A₁	465	459	0.29
14	A₂	961	948	0.00
15	A₂	830	819	0.00
16	A₂	394	389	0.00
17	B₁	977	964	0.04
18	B₁	907	896	3.55
19	B₁	750	740	50.56
20	B₁	677	668	26.53
21	B₁	590	583	39.97
22	B₁	533	526	8.09
23	B₁	350	345	3.35
24	B₁	130	129	1.70
25	B₂	3139	3098	23.16
26	B₂	3119	3079	6.70
27	B₂	1568	1547	1.18
28	B₂	1441	1423	3.48
29	B₂	1333	1315	0.38
30	B₂	1302	1285	0.06
31	B₂	1163	1148	0.00
32	B₂	1079	1065	5.22
33	B₂	640	632	40.15
34	B₂	623	615	2.01
35	B₂	523	516	2.78
36	B₂	151	149	1.22

Atom	y (Å)	z (Å)
C1	0.000	0.595
C2	0.000	2.019
C3	1.214	-0.119
C4	-1.214	-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	2.150	0.430
H11	-2.150	0.430
H12	2.151	-2.051
H13	-2.151	-2.051
H14	0.000	-3.297

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4238	1.4081	1.4081	2.4282	2.4282	2.8067	2.6346	3.7001	2.1560	2.1560	3.4103	3.4103	3.8929
C2	1.4238		2.4585	2.4585	3.7311	3.7311	4.2305	1.2107	2.2763	2.6731	2.6731	4.6038	4.6038	5.3167
C3	1.4081	2.4585		2.4271	1.3920	2.7934	2.4189	3.5619	4.5781	1.0853	3.4078	2.1477	3.8797	3.4024
C4	1.4081	2.4585	2.4271		2.7934	1.3920	2.4189	3.5619	4.5781	3.4078	1.0853	3.8797	2.1477	3.4024
C5	2.4282	3.7311	1.3920	2.7934		2.4166	1.3967	4.8923	5.9307	2.1574	3.8787	1.0863	3.4021	2.1569
C6	2.4282	3.7311	2.7934	1.3920	2.4166		1.3967	4.8923	5.9307	3.8787	2.1574	3.4021	1.0863	2.1569
C7	2.8067	4.2305	2.4189	2.4189	1.3967	1.3967		5.4412	6.5068	3.4058	3.4058	2.1566	2.1566	1.0862
C8	2.6346	1.2107	3.5619	3.5619	4.8923	4.8923	5.4412		1.0655	3.5297	3.5297	5.7024	5.7024	6.5274
H9	3.7001	2.2763	4.5781	4.5781	5.9307	5.9307	6.5068	1.0655		4.4227	4.4227	6.7013	6.7013	7.5930
H10	2.1560	2.6731	1.0853	3.4078	2.1574	3.8787	3.4058	3.5297	4.4227		4.2993	2.4817	4.9650	4.3032
H11	2.1560	2.6731	3.4078	1.0853	3.8787	2.1574	3.4058	3.5297	4.4227	4.2993		4.9650	2.4817	4.3032
H12	3.4103	4.6038	2.1477	3.8797	1.0863	3.4021	2.1566	5.7024	6.7013	2.4817	4.9650		4.3012	2.4856
H13	3.4103	4.6038	3.8797	2.1477	3.4021	1.0863	2.1566	5.7024	6.7013	4.9650	2.4817	4.3012		2.4856
H14	3.8929	5.3167	3.4024	3.4024	2.1569	2.1569	1.0862	6.5274	7.5930	4.3032	4.3032	2.4856	2.4856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.189
C1	C3	H10	119.195	C1	C4	C6	120.189
C1	C4	H11	119.195	C2	C1	C3	120.413
C2	C1	C4	120.413	C2	C8	H9	180.000
C3	C1	C4	119.175	C3	C5	C7	120.309
C3	C5	H12	119.623	C4	C6	C7	120.309
C4	C6	H13	119.623	C5	C3	H10	120.616
C5	C7	C6	119.828	C5	C7	H14	120.086
C6	C4	H11	120.616	C6	C7	H14	120.086
C7	C5	H12	120.068	C7	C6	H13	120.068

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.761
2	C	0.132
3	C	-0.571
4	C	-0.571
5	C	-0.112
6	C	-0.112
7	C	-0.180
8	C	-0.066
9	H	0.200
10	H	0.109
11	H	0.109
12	H	0.099
13	H	0.099
14	H	0.102

<r²>	265.536
(<r²>)^1/2	16.295

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)