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	hartrees
Energy at 0K	-48.744824
Energy at 298.15K	-48.749861
Nuclear repulsion energy	145.943051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3456	3350	79.84
2	A	3186	3089	6.61
3	A	3174	3077	31.43
4	A	3154	3057	0.22
5	A	2171	2105	6.53
6	A	1621	1572	2.37
7	A	1507	1461	15.45
8	A	1201	1164	1.87
9	A	1187	1151	0.03
10	A	1031	1000	4.02
11	A	996	966	0.01
12	A	759	736	3.18
13	A	462	448	0.27
14	A	972	942	0.00
15	A	864	837	0.00
16	A	409	397	0.00
17	A	1000	970	0.60
18	A	940	911	4.72
19	A	847	821	6.76
20	A	766	742	150.85
21	A	700	678	12.79
22	A	608	590	4.77
23	A	409	397	8.87
24	A	155	151	1.81
25	A	3183	3085	35.12
26	A	3163	3067	9.28
27	A	1593	1544	1.42
28	A	1457	1412	4.54
29	A	1337	1296	0.30
30	A	1296	1256	0.40
31	A	1167	1131	0.02
32	A	1085	1051	4.74
33	A	727	704	68.14
34	A	622	603	0.04
35	A	525	508	3.11
36	A	156	152	1.00

Atom	y (Å)	z (Å)
C1	0.000	0.596
C2	0.000	2.037
C3	1.222	-0.119
C4	-1.222	-0.119
C5	1.217	-1.522
C6	-1.217	-1.522
C7	0.000	-2.227
C8	0.000	3.252
H9	0.000	4.320
H10	2.161	0.430
H11	-2.161	0.430
H12	2.162	-2.063
H13	-2.162	-2.063
H14	0.000	-3.316

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4408	1.4157	1.4157	2.4426	2.4426	2.8231	2.6560	3.7238	2.1670	2.1670	3.4270	3.4270	3.9122
C2	1.4408		2.4783	2.4783	3.7610	3.7610	4.2640	1.2151	2.2829	2.6927	2.6927	4.6349	4.6349	5.3530
C3	1.4157	2.4783		2.4432	1.4023	2.8130	2.4361	3.5859	4.6043	1.0880	3.4266	2.1590	3.9020	3.4221
C4	1.4157	2.4783	2.4432		2.8130	1.4023	2.4361	3.5859	4.6043	3.4266	1.0880	3.9020	2.1590	3.4221
C5	2.4426	3.7610	1.4023	2.8130		2.4340	1.4066	4.9264	5.9670	2.1679	3.9010	1.0890	3.4221	2.1681
C6	2.4426	3.7610	2.8130	1.4023	2.4340		1.4066	4.9264	5.9670	3.9010	2.1679	3.4221	1.0890	2.1681
C7	2.8231	4.2640	2.4361	2.4361	1.4066	1.4066		5.4791	6.5469	3.4247	3.4247	2.1683	2.1683	1.0891
C8	2.6560	1.2151	3.5859	3.5859	4.9264	4.9264	5.4791		1.0678	3.5541	3.5541	5.7378	5.7378	6.5681
H9	3.7238	2.2829	4.6043	4.6043	5.9670	5.9670	6.5469	1.0678		4.4496	4.4496	6.7389	6.7389	7.6359
H10	2.1670	2.6927	1.0880	3.4266	2.1679	3.9010	3.4247	3.5541	4.4496		4.3213	2.4928	4.9900	4.3246
H11	2.1670	2.6927	3.4266	1.0880	3.9010	2.1679	3.4247	3.5541	4.4496	4.3213		4.9900	2.4928	4.3246
H12	3.4270	4.6349	2.1590	3.9020	1.0890	3.4221	2.1683	5.7378	6.7389	2.4928	4.9900		4.3242	2.4991
H13	3.4270	4.6349	3.9020	2.1590	3.4221	1.0890	2.1683	5.7378	6.7389	4.9900	2.4928	4.3242		2.4991
H14	3.9122	5.3530	3.4221	3.4221	2.1681	2.1681	1.0891	6.5681	7.6359	4.3246	4.3246	2.4991	2.4991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.171
C1	C3	H10	119.310	C1	C4	C6	120.171
C1	C4	H11	119.310	C2	C1	C3	120.358
C2	C1	C4	120.358	C2	C8	H9	180.000
C3	C1	C4	119.284	C3	C5	C7	120.282
C3	C5	H12	119.603	C4	C6	C7	120.282
C4	C6	H13	119.603	C5	C3	H10	120.520
C5	C7	C6	119.810	C5	C7	H14	120.095
C6	C4	H11	120.520	C6	C7	H14	120.095
C7	C5	H12	120.115	C7	C6	H13	120.115

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/CEP-121G*

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	0.459
2	C	0.863
3	C	-0.332
4	C	-0.332
5	C	-0.181
6	C	-0.181
7	C	-0.230
8	C	-1.636
9	H	0.439
10	H	0.249
11	H	0.249
12	H	0.213
13	H	0.213
14	H	0.206

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)