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	hartrees
Energy at 0K	-308.374860
Energy at 298.15K	-308.379748
Nuclear repulsion energy	299.746796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3334	71.61
2	A	3231	3083	5.70
3	A	3218	3071	22.27
4	A	3197	3051	0.19
5	A	2231	2130	4.49
6	A	1676	1599	1.60
7	A	1541	1471	17.45
8	A	1240	1183	0.65
9	A	1210	1155	0.01
10	A	1062	1014	4.51
11	A	1023	977	0.09
12	A	782	747	2.86
13	A	474	453	0.34
14	A	977	933	0.00
15	A	857	818	0.00
16	A	411	392	0.00
17	A	1001	956	0.08
18	A	935	893	4.37
19	A	776	741	54.37
20	A	708	676	38.90
21	A	607	579	35.56
22	A	549	524	15.61
23	A	366	349	2.44
24	A	141	134	1.91
25	A	3227	3079	24.63
26	A	3207	3061	6.31
27	A	1645	1570	1.44
28	A	1491	1423	6.18
29	A	1370	1308	0.44
30	A	1338	1277	0.11
31	A	1191	1137	0.03
32	A	1113	1062	5.94
33	A	665	635	41.91
34	A	637	608	1.37
35	A	540	516	3.51
36	A	158	151	1.23

Atom	y (Å)	z (Å)
C1	0.000	0.590
C2	0.000	2.015
C3	1.207	-0.119
C4	-1.207	-0.119
C5	1.203	-1.505
C6	-1.203	-1.505
C7	0.000	-2.202
C8	0.000	3.218
H9	0.000	4.282
H10	2.142	0.428
H11	-2.142	0.428
H12	2.143	-2.045
H13	-2.143	-2.045
H14	0.000	-3.286

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4249	1.4000	1.4000	2.4163	2.4163	2.7924	2.6282	3.6918	2.1485	2.1485	3.3966	3.3966	3.8766
C2	1.4249		2.4518	2.4518	3.7203	3.7203	4.2173	1.2034	2.2669	2.6663	2.6663	4.5909	4.5909	5.3015
C3	1.4000	2.4518		2.4143	1.3864	2.7804	2.4077	3.5490	4.5635	1.0834	3.3939	2.1413	3.8646	3.3896
C4	1.4000	2.4518	2.4143		2.7804	1.3864	2.4077	3.5490	4.5635	3.3939	1.0834	3.8646	2.1413	3.3896
C5	2.4163	3.7203	1.3864	2.7804		2.4060	1.3902	4.8746	5.9110	2.1493	3.8638	1.0842	3.3897	2.1493
C6	2.4163	3.7203	2.7804	1.3864	2.4060		1.3902	4.8746	5.9110	3.8638	2.1493	3.3897	1.0842	2.1493
C7	2.7924	4.2173	2.4077	2.4077	1.3902	1.3902		5.4206	6.4842	3.3922	3.3922	2.1493	2.1493	1.0842
C8	2.6282	1.2034	3.5490	3.5490	4.8746	4.8746	5.4206		1.0636	3.5182	3.5182	5.6829	5.6829	6.5048
H9	3.6918	2.2669	4.5635	4.5635	5.9110	5.9110	6.4842	1.0636		4.4096	4.4096	6.6799	6.6799	7.5684
H10	2.1485	2.6663	1.0834	3.3939	2.1493	3.8638	3.3922	3.5182	4.4096		4.2848	2.4725	4.9479	4.2878
H11	2.1485	2.6663	3.3939	1.0834	3.8638	2.1493	3.3922	3.5182	4.4096	4.2848		4.9479	2.4725	4.2878
H12	3.3966	4.5909	2.1413	3.8646	1.0842	3.3897	2.1493	5.6829	6.6799	2.4725	4.9479		4.2870	2.4772
H13	3.3966	4.5909	3.8646	2.1413	3.3897	1.0842	2.1493	5.6829	6.6799	4.9479	2.4725	4.2870		2.4772
H14	3.8766	5.3015	3.3896	3.3896	2.1493	2.1493	1.0842	6.5048	7.5684	4.2878	4.2878	2.4772	2.4772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.262
C1	C3	H10	119.254	C1	C4	C6	120.262
C1	C4	H11	119.254	C2	C1	C3	120.434
C2	C1	C4	120.434	C2	C8	H9	180.000
C3	C1	C4	119.132	C3	C5	C7	120.255
C3	C5	H12	119.662	C4	C6	C7	120.255
C4	C6	H13	119.662	C5	C3	H10	120.484
C5	C7	C6	119.834	C5	C7	H14	120.083
C6	C4	H11	120.484	C6	C7	H14	120.083
C7	C5	H12	120.084	C7	C6	H13	120.084

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: mPW1PW91/6-311G*

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	-0.150
2	C	0.032
3	C	-0.159
4	C	-0.159
5	C	-0.201
6	C	-0.201
7	C	-0.193
8	C	-0.261
9	H	0.249
10	H	0.213
11	H	0.213
12	H	0.206
13	H	0.206
14	H	0.206

<r²>	263.158
(<r²>)^1/2	16.222

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)