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	hartrees
Energy at 0K	-308.416453
Energy at 298.15K	-308.421299
Nuclear repulsion energy	299.164664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3503	3381	88.11
2	A	3207	3094	4.13
3	A	3194	3082	17.47
4	A	3174	3063	0.32
5	A	2226	2148	1.61
6	A	1640	1583	1.70
7	A	1521	1468	15.05
8	A	1225	1182	1.12
9	A	1200	1158	0.01
10	A	1050	1013	2.37
11	A	1012	977	0.05
12	A	774	746	2.40
13	A	471	454	0.36
14	A	958	925	0.00
15	A	864	833	0.00
16	A	411	397	0.00
17	A	993	958	0.28
18	A	936	903	3.30
19	A	784	757	37.16
20	A	711	686	18.49
21	A	590	569	27.62
22	A	548	529	14.93
23	A	369	356	1.36
24	A	143	138	0.98
25	A	3202	3090	19.08
26	A	3183	3072	5.52
27	A	1609	1553	1.32
28	A	1471	1419	5.27
29	A	1347	1300	0.34
30	A	1316	1270	0.02
31	A	1183	1142	0.00
32	A	1100	1062	3.50
33	A	640	618	36.16
34	A	632	610	3.33
35	A	529	510	1.47
36	A	155	150	0.68

Atom	y (Å)	z (Å)
C1	0.000	0.594
C2	0.000	2.019
C3	1.210	-0.119
C4	-1.210	-0.119
C5	1.206	-1.508
C6	-1.206	-1.508
C7	0.000	-2.207
C8	0.000	3.224
H9	0.000	4.285
H10	2.145	0.429
H11	-2.145	0.429
H12	2.147	-2.048
H13	-2.147	-2.048
H14	0.000	-3.292

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4254	1.4041	1.4041	2.4235	2.4235	2.8011	2.6299	3.6916	2.1515	2.1515	3.4040	3.4040	3.8859
C2	1.4254		2.4566	2.4566	3.7280	3.7280	4.2266	1.2044	2.2662	2.6704	2.6704	4.5988	4.5988	5.3113
C3	1.4041	2.4566		2.4198	1.3896	2.7869	2.4137	3.5547	4.5674	1.0839	3.3995	2.1445	3.8717	3.3961
C4	1.4041	2.4566	2.4198		2.7869	1.3896	2.4137	3.5547	4.5674	3.3995	1.0839	3.8717	2.1445	3.3961
C5	2.4235	3.7280	1.3896	2.7869		2.4117	1.3938	4.8833	5.9180	2.1530	3.8708	1.0848	3.3961	2.1531
C6	2.4235	3.7280	2.7869	1.3896	2.4117		1.3938	4.8833	5.9180	3.8708	2.1530	3.3961	1.0848	2.1531
C7	2.8011	4.2266	2.4137	2.4137	1.3938	1.3938		5.4310	6.4928	3.3988	3.3988	2.1531	2.1531	1.0848
C8	2.6299	1.2044	3.5547	3.5547	4.8833	4.8833	5.4310		1.0618	3.5231	3.5231	5.6918	5.6918	6.5158
H9	3.6916	2.2662	4.5674	4.5674	5.9180	5.9180	6.4928	1.0618		4.4130	4.4130	6.6871	6.6871	7.5775
H10	2.1515	2.6704	1.0839	3.3995	2.1530	3.8708	3.3988	3.5231	4.4130		4.2904	2.4765	4.9556	4.2951
H11	2.1515	2.6704	3.3995	1.0839	3.8708	2.1530	3.3988	3.5231	4.4130	4.2904		4.9556	2.4765	4.2951
H12	3.4040	4.5988	2.1445	3.8717	1.0848	3.3961	2.1531	5.6918	6.6871	2.4765	4.9556		4.2944	2.4818
H13	3.4040	4.5988	3.8717	2.1445	3.3961	1.0848	2.1531	5.6918	6.6871	4.9556	2.4765	4.2944		2.4818
H14	3.8859	5.3113	3.3961	3.3961	2.1531	2.1531	1.0848	6.5158	7.5775	4.2951	4.2951	2.4818	2.4818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.330
C1	C3	H10	119.151	C1	C4	C6	120.330
C1	C4	H11	119.151	C2	C1	C3	120.496
C2	C1	C4	120.496	C2	C8	H9	180.000
C3	C1	C4	119.007	C3	C5	C7	120.264
C3	C5	H12	119.639	C4	C6	C7	120.264
C4	C6	H13	119.639	C5	C3	H10	120.519
C5	C7	C6	119.804	C5	C7	H14	120.098
C6	C4	H11	120.519	C6	C7	H14	120.098
C7	C5	H12	120.098	C7	C6	H13	120.098

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.171
2	C	0.223
3	C	-0.196
4	C	-0.196
5	C	-0.088
6	C	-0.088
7	C	-0.116
8	C	-0.418
9	H	0.193
10	H	0.106
11	H	0.106
12	H	0.101
13	H	0.101
14	H	0.101

<r²>	263.852
(<r²>)^1/2	16.244

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)