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	hartrees
Energy at 0K	-306.552945
Energy at 298.15K	-306.558013
Nuclear repulsion energy	299.286167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3355	78.83
2	A	3249	3109	5.05
3	A	3235	3095	9.37
4	A	3216	3077	0.31
5	A	2244	2147	0.81
6	A	1646	1574	1.29
7	A	1543	1476	20.90
8	A	1243	1189	0.68
9	A	1230	1177	0.42
10	A	1063	1017	3.48
11	A	1039	994	0.11
12	A	785	751	3.25
13	A	483	462	0.11
14	A	1016	972	0.00
15	A	875	837	0.00
16	A	417	399	0.00
17	A	1045	1000	0.11
18	A	959	917	4.72
19	A	792	758	44.13
20	A	728	697	47.28
21	A	711	680	67.25
22	A	563	538	5.29
23	A	373	357	4.11
24	A	142	136	2.20
25	A	3242	3102	11.63
26	A	3224	3085	2.81
27	A	1616	1546	1.78
28	A	1499	1434	8.29
29	A	1386	1326	0.38
30	A	1321	1264	0.23
31	A	1230	1177	0.01
32	A	1118	1069	3.90
33	A	748	716	45.02
34	A	653	625	0.31
35	A	541	518	5.44
36	A	154	148	1.46

Atom	y (Å)	z (Å)
C1	0.000	0.591
C2	0.000	2.017
C3	1.210	-0.118
C4	-1.210	-0.118
C5	1.206	-1.508
C6	-1.206	-1.508
C7	0.000	-2.206
C8	0.000	3.224
H9	0.000	4.285
H10	2.143	0.430
H11	-2.143	0.430
H12	2.144	-2.047
H13	-2.144	-2.047
H14	0.000	-3.288

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4259	1.4028	1.4028	2.4201	2.4201	2.7964	2.6331	3.6944	2.1489	2.1489	3.3993	3.3993	3.8790
C2	1.4259		2.4542	2.4542	3.7248	3.7248	4.2223	1.2073	2.2686	2.6662	2.6662	4.5946	4.5946	5.3049
C3	1.4028	2.4542		2.4208	1.3893	2.7870	2.4129	3.5546	4.5668	1.0819	3.3979	2.1428	3.8696	3.3932
C4	1.4028	2.4542	2.4208		2.7870	1.3893	2.4129	3.5546	4.5668	3.3979	1.0819	3.8696	2.1428	3.3932
C5	2.4201	3.7248	1.3893	2.7870		2.4113	1.3932	4.8827	5.9169	2.1527	3.8689	1.0826	3.3931	2.1504
C6	2.4201	3.7248	2.7870	1.3893	2.4113		1.3932	4.8827	5.9169	3.8689	2.1527	3.3931	1.0826	2.1504
C7	2.7964	4.2223	2.4129	2.4129	1.3932	1.3932		5.4296	6.4909	3.3971	3.3971	2.1502	2.1502	1.0826
C8	2.6331	1.2073	3.5546	3.5546	4.8827	4.8827	5.4296		1.0613	3.5208	3.5208	5.6903	5.6903	6.5121
H9	3.6944	2.2686	4.5668	4.5668	5.9169	5.9169	6.4909	1.0613		4.4105	4.4105	6.6853	6.6853	7.5735
H10	2.1489	2.6662	1.0819	3.3979	2.1527	3.8689	3.3971	3.5208	4.4105		4.2859	2.4772	4.9515	4.2918
H11	2.1489	2.6662	3.3979	1.0819	3.8689	2.1527	3.3971	3.5208	4.4105	4.2859		4.9515	2.4772	4.2918
H12	3.3993	4.5946	2.1428	3.8696	1.0826	3.3931	2.1502	5.6903	6.6853	2.4772	4.9515		4.2886	2.4777
H13	3.3993	4.5946	3.8696	2.1428	3.3931	1.0826	2.1502	5.6903	6.6853	4.9515	2.4772	4.2886		2.4777
H14	3.8790	5.3049	3.3932	3.3932	2.1504	2.1504	1.0826	6.5121	7.5735	4.2918	4.2918	2.4777	2.4777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.165
C1	C3	H10	119.171	C1	C4	C6	120.165
C1	C4	H11	119.171	C2	C1	C3	120.362
C2	C1	C4	120.362	C2	C8	H9	180.000
C3	C1	C4	119.277	C3	C5	C7	120.267
C3	C5	H12	119.682	C4	C6	C7	120.267
C4	C6	H13	119.682	C5	C3	H10	120.664
C5	C7	C6	119.858	C5	C7	H14	120.071
C6	C4	H11	120.664	C6	C7	H14	120.071
C7	C5	H12	120.050	C7	C6	H13	120.050

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B1B95/3-21G

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	-0.139
2	C	0.095
3	C	-0.173
4	C	-0.173
5	C	-0.208
6	C	-0.208
7	C	-0.206
8	C	-0.355
9	H	0.273
10	H	0.220
11	H	0.220
12	H	0.218
13	H	0.218
14	H	0.216

<r²>	263.687
(<r²>)^1/2	16.238

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)