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	hartrees
Energy at 0K	-304.916336
Energy at 298.15K	-304.921192
Nuclear repulsion energy	299.190261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3416	3355	100.44
2	A	3155	3098	2.44
3	A	3141	3085	3.17
4	A	3124	3068	0.29
5	A	2205	2166	0.44
6	A	1620	1591	1.10
7	A	1502	1475	22.51
8	A	1233	1211	0.13
9	A	1198	1177	0.03
10	A	1048	1029	4.55
11	A	1024	1006	0.00
12	A	782	768	2.65
13	A	480	471	0.18
14	A	964	947	0.00
15	A	832	817	0.00
16	A	406	399	0.00
17	A	995	977	0.11
18	A	912	895	4.55
19	A	765	751	30.85
20	A	703	691	63.55
21	A	649	638	64.15
22	A	547	537	7.05
23	A	361	355	3.64
24	A	138	135	2.15
25	A	3149	3092	3.46
26	A	3131	3075	1.65
27	A	1586	1557	1.70
28	A	1461	1434	10.64
29	A	1367	1342	0.04
30	A	1331	1307	0.19
31	A	1193	1171	0.00
32	A	1096	1076	5.49
33	A	696	683	46.35
34	A	645	633	0.81
35	A	531	521	5.03
36	A	152	149	1.37

Atom	y (Å)	z (Å)
C1	0.000	0.593
C2	0.000	2.007
C3	1.211	-0.118
C4	-1.211	-0.118
C5	1.205	-1.505
C6	-1.205	-1.505
C7	0.000	-2.203
C8	0.000	3.221
H9	0.000	4.293
H10	2.151	0.440
H11	-2.151	0.440
H12	2.153	-2.051
H13	-2.153	-2.051
H14	0.000	-3.297

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4138	1.4040	1.4040	2.4203	2.4203	2.7968	2.6273	3.6997	2.1564	2.1564	3.4104	3.4104	3.8906
C2	1.4138		2.4457	2.4457	3.7137	3.7137	4.2106	1.2135	2.2859	2.6613	2.6613	4.5943	4.5943	5.3044
C3	1.4040	2.4457		2.4211	1.3876	2.7859	2.4114	3.5513	4.5741	1.0934	3.4074	2.1509	3.8798	3.4020
C4	1.4040	2.4457	2.4211		2.7859	1.3876	2.4114	3.5513	4.5741	3.4074	1.0934	3.8798	2.1509	3.4020
C5	2.4203	3.7137	1.3876	2.7859		2.4104	1.3927	4.8775	5.9225	2.1631	3.8792	1.0939	3.4025	2.1593
C6	2.4203	3.7137	2.7859	1.3876	2.4104		1.3927	4.8775	5.9225	3.8792	2.1631	3.4025	1.0939	2.1593
C7	2.7968	4.2106	2.4114	2.4114	1.3927	1.3927		5.4241	6.4965	3.4079	3.4079	2.1586	2.1586	1.0938
C8	2.6273	1.2135	3.5513	3.5513	4.8775	4.8775	5.4241		1.0723	3.5156	3.5156	5.6948	5.6948	6.5180
H9	3.6997	2.2859	4.5741	4.5741	5.9225	5.9225	6.4965	1.0723		4.4128	4.4128	6.6998	6.6998	7.5903
H10	2.1564	2.6613	1.0934	3.4074	2.1631	3.8792	3.4079	3.5156	4.4128		4.3018	2.4912	4.9731	4.3119
H11	2.1564	2.6613	3.4074	1.0934	3.8792	2.1631	3.4079	3.5156	4.4128	4.3018		4.9731	2.4912	4.3119
H12	3.4104	4.5943	2.1509	3.8798	1.0939	3.4025	2.1586	5.6948	6.6998	2.4912	4.9731		4.3065	2.4877
H13	3.4104	4.5943	3.8798	2.1509	3.4025	1.0939	2.1586	5.6948	6.6998	4.9731	2.4912	4.3065		2.4877
H14	3.8906	5.3044	3.4020	3.4020	2.1593	2.1593	1.0938	6.5180	7.5903	4.3119	4.3119	2.4877	2.4877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.219
C1	C3	H10	118.883	C1	C4	C6	120.219
C1	C4	H11	118.883	C2	C1	C3	120.439
C2	C1	C4	120.439	C2	C8	H9	180.000
C3	C1	C4	119.123	C3	C5	C7	120.294
C3	C5	H12	119.708	C4	C6	C7	120.294
C4	C6	H13	119.708	C5	C3	H10	120.899
C5	C7	C6	119.852	C5	C7	H14	120.074
C6	C4	H11	120.899	C6	C7	H14	120.074
C7	C5	H12	119.998	C7	C6	H13	119.998

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: LSDA/3-21G*

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	-0.148
2	C	0.126
3	C	-0.168
4	C	-0.168
5	C	-0.207
6	C	-0.207
7	C	-0.200
8	C	-0.362
9	H	0.268
10	H	0.215
11	H	0.215
12	H	0.213
13	H	0.213
14	H	0.211

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)