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	hartrees
Energy at 0K	-308.418591
Energy at 298.15K	-308.423588
Nuclear repulsion energy	300.355539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3346	93.03
2	A	3225	3094	4.15
3	A	3213	3082	12.39
4	A	3193	3063	0.24
5	A	2229	2138	7.37
6	A	1668	1600	1.70
7	A	1536	1473	16.43
8	A	1237	1186	0.84
9	A	1204	1155	0.00
10	A	1061	1018	3.97
11	A	1024	982	0.07
12	A	781	749	2.58
13	A	473	454	0.35
14	A	1000	959	0.00
15	A	866	831	0.00
16	A	412	396	0.00
17	A	1020	978	0.10
18	A	951	912	4.09
19	A	785	753	43.80
20	A	715	685	33.87
21	A	655	628	46.31
22	A	556	534	4.65
23	A	370	355	3.85
24	A	142	136	1.77
25	A	3221	3090	13.78
26	A	3203	3072	4.09
27	A	1638	1571	1.38
28	A	1487	1426	5.90
29	A	1364	1309	0.48
30	A	1334	1280	0.12
31	A	1185	1137	0.03
32	A	1110	1065	5.37
33	A	696	667	40.05
34	A	636	610	0.73
35	A	540	518	4.92
36	A	159	152	1.27

Atom	y (Å)	z (Å)
C1	0.000	0.588
C2	0.000	2.012
C3	1.205	-0.119
C4	-1.205	-0.119
C5	1.200	-1.502
C6	-1.200	-1.502
C7	0.000	-2.198
C8	0.000	3.213
H9	0.000	4.275
H10	2.137	0.427
H11	-2.137	0.427
H12	2.139	-2.041
H13	-2.139	-2.041
H14	0.000	-3.280

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4235	1.3969	1.3969	2.4108	2.4108	2.7862	2.6244	3.6862	2.1435	2.1435	3.3890	3.3890	3.8679
C2	1.4235		2.4479	2.4479	3.7136	3.7136	4.2097	1.2009	2.2627	2.6609	2.6609	4.5822	4.5822	5.2914
C3	1.3969	2.4479		2.4090	1.3833	2.7743	2.4025	3.5429	4.5558	1.0809	3.3862	2.1365	3.8560	3.3822
C4	1.3969	2.4479	2.4090		2.7743	1.3833	2.4025	3.5429	4.5558	3.3862	1.0809	3.8560	2.1365	3.3822
C5	2.4108	3.7136	1.3833	2.7743		2.4006	1.3872	4.8656	5.9004	2.1449	3.8552	1.0817	3.3820	2.1445
C6	2.4108	3.7136	2.7743	1.3833	2.4006		1.3872	4.8656	5.9004	3.8552	2.1449	3.3820	1.0817	2.1445
C7	2.7862	4.2097	2.4025	2.4025	1.3872	1.3872		5.4106	6.4724	3.3850	3.3850	2.1444	2.1444	1.0817
C8	2.6244	1.2009	3.5429	3.5429	4.8656	4.8656	5.4106		1.0618	3.5113	3.5113	5.6720	5.6720	6.4923
H9	3.6862	2.2627	4.5558	4.5558	5.9004	5.9004	6.4724	1.0618		4.4014	4.4014	6.6674	6.6674	7.5541
H10	2.1435	2.6609	1.0809	3.3862	2.1449	3.8552	3.3850	3.5113	4.4014		4.2748	2.4676	4.9369	4.2786
H11	2.1435	2.6609	3.3862	1.0809	3.8552	2.1449	3.3850	3.5113	4.4014	4.2748		4.9369	2.4676	4.2786
H12	3.3890	4.5822	2.1365	3.8560	1.0817	3.3820	2.1444	5.6720	6.6674	2.4676	4.9369		4.2772	2.4716
H13	3.3890	4.5822	3.8560	2.1365	3.3820	1.0817	2.1444	5.6720	6.6674	4.9369	2.4676	4.2772		2.4716
H14	3.8679	5.2914	3.3822	3.3822	2.1445	2.1445	1.0817	6.4923	7.5541	4.2786	4.2786	2.4716	2.4716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.252
C1	C3	H10	119.229	C1	C4	C6	120.252
C1	C4	H11	119.229	C2	C1	C3	120.427
C2	C1	C4	120.427	C2	C8	H9	180.000
C3	C1	C4	119.145	C3	C5	C7	120.262
C3	C5	H12	119.661	C4	C6	C7	120.262
C4	C6	H13	119.661	C5	C3	H10	120.519
C5	C7	C6	119.827	C5	C7	H14	120.086
C6	C4	H11	120.519	C6	C7	H14	120.086
C7	C5	H12	120.077	C7	C6	H13	120.077

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: mPW1PW91/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	0.096
2	C	0.062
3	C	-0.107
4	C	-0.107
5	C	-0.094
6	C	-0.094
7	C	-0.103
8	C	-0.285
9	H	0.113
10	H	0.102
11	H	0.102
12	H	0.105
13	H	0.105
14	H	0.104

<r²>	262.391
(<r²>)^1/2	16.198

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)