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	hartrees
Energy at 0K	-308.292988
Energy at 298.15K	-308.297714
HF Energy	-308.292988
Nuclear repulsion energy	298.607754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3424	3371	82.53
2	A₁	3148	3100	5.13
3	A₁	3136	3088	20.01
4	A₁	3116	3068	0.41
5	A₁	2148	2115	12.52
6	A₁	1600	1575	2.28
7	A₁	1489	1466	11.98
8	A₁	1203	1185	1.79
9	A₁	1176	1158	0.07
10	A₁	1029	1013	3.80
11	A₁	999	984	0.03
12	A₁	764	752	2.30
13	A₁	465	458	0.29
14	A₂	959	944	0.00
15	A₂	831	818	0.00
16	A₂	397	391	0.00
17	B₁	979	964	0.06
18	B₁	908	894	3.46
19	B₁	754	743	43.91
20	B₁	688	677	33.26
21	B₁	590	581	37.09
22	B₁	531	523	8.83
23	B₁	351	346	3.50
24	B₁	131	129	1.71
25	B₂	3144	3096	22.86
26	B₂	3125	3077	6.59
27	B₂	1570	1546	1.20
28	B₂	1443	1421	3.61
29	B₂	1335	1314	0.41
30	B₂	1302	1282	0.06
31	B₂	1161	1143	0.00
32	B₂	1079	1063	5.26
33	B₂	637	627	38.40
34	B₂	624	614	2.69
35	B₂	521	513	2.52
36	B₂	149	147	1.24

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	2.8064	2.6347	3.7000	2.1556	2.1556	3.4098	3.4098	3.8922
C2	1.4240		2.4585	2.4585	3.7311	3.7311	4.2304	1.2107	2.2759	2.6731	2.6731	4.6035	4.6035	5.3163
C3	1.4079	2.4585		2.4266	1.3918	2.7929	2.4185	3.5620	4.5779	1.0850	3.4070	2.1474	3.8789	3.4017
C4	1.4079	2.4585	2.4266		2.7929	1.3918	2.4185	3.5620	4.5779	3.4070	1.0850	3.8789	2.1474	3.4017
C5	2.4279	3.7311	1.3918	2.7929		2.4162	1.3964	4.8923	5.9303	2.1568	3.8778	1.0860	3.4014	2.1564
C6	2.4279	3.7311	2.7929	1.3918	2.4162		1.3964	4.8923	5.9303	3.8778	2.1568	3.4014	1.0860	2.1564
C7	2.8064	4.2304	2.4185	2.4185	1.3964	1.3964		5.4411	6.5063	3.4049	3.4049	2.1560	2.1560	1.0859
C8	2.6347	1.2107	3.5620	3.5620	4.8923	4.8923	5.4411		1.0652	3.5298	3.5298	5.7022	5.7022	6.5270
H9	3.7000	2.2759	4.5779	4.5779	5.9303	5.9303	6.5063	1.0652		4.4227	4.4227	6.7008	6.7008	7.5922
H10	2.1556	2.6731	1.0850	3.4070	2.1568	3.8778	3.4049	3.5298	4.4227		4.2984	2.4812	4.9638	4.3021
H11	2.1556	2.6731	3.4070	1.0850	3.8778	2.1568	3.4049	3.5298	4.4227	4.2984		4.9638	2.4812	4.3021
H12	3.4098	4.6035	2.1474	3.8789	1.0860	3.4014	2.1560	5.7022	6.7008	2.4812	4.9638		4.3001	2.4848
H13	3.4098	4.6035	3.8789	2.1474	3.4014	1.0860	2.1560	5.7022	6.7008	4.9638	2.4812	4.3001		2.4848
H14	3.8922	5.3163	3.4017	3.4017	2.1564	2.1564	1.0859	6.5270	7.5922	4.3021	4.3021	2.4848	2.4848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.270
C1	C3	H10	119.127	C1	C4	C6	120.270
C1	C4	H11	119.127	C2	C1	C3	120.484
C2	C1	C4	120.484	C2	C8	H9	180.000
C3	C1	C4	119.031	C3	C5	C7	120.315
C3	C5	H12	119.637	C4	C6	C7	120.315
C4	C6	H13	119.637	C5	C3	H10	120.603
C5	C7	C6	119.798	C5	C7	H14	120.101
C6	C4	H11	120.603	C6	C7	H14	120.101
C7	C5	H12	120.048	C7	C6	H13	120.048

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B97D3/aug-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	1.938
2	C	0.502
3	C	-1.142
4	C	-1.142
5	C	-0.185
6	C	-0.185
7	C	-0.183
8	C	-1.190
9	H	0.106
10	H	0.223
11	H	0.223
12	H	0.327
13	H	0.327
14	H	0.382

<r²>	265.506
(<r²>)^1/2	16.294

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)