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	hartrees
Energy at 0K	-307.018848
Energy at 298.15K	-307.023379
HF Energy	-306.265602
Nuclear repulsion energy	294.924558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3433	3308	47.31
2	A	3171	3055	16.89
3	A	3150	3036	17.10
4	A	3134	3020	1.36
5	A	2162	2083	0.02
6	A	1648	1588	2.92
7	A	1538	1482	16.48
8	A	1232	1187	0.38
9	A	1222	1178	1.79
10	A	1057	1018	2.86
11	A	1025	988	0.15
12	A	773	745	2.58
13	A	476	459	0.03
14	A	884	852	0.00
15	A	813	783	0.00
16	A	394	380	0.00
17	A	885	853	0.54
18	A	850	819	0.30
19	A	712	686	107.40
20	A	599	577	12.77
21	A	540	520	7.60
22	A	472	455	25.57
23	A	303	291	0.34
24	A	131	126	0.71
25	A	3159	3044	40.08
26	A	3140	3026	0.09
27	A	1616	1557	1.40
28	A	1489	1435	4.79
29	A	1376	1326	0.06
30	A	1271	1225	0.42
31	A	1208	1164	0.12
32	A	1110	1070	2.68
33	A	680	655	44.43
34	A	644	621	2.32
35	A	540	521	7.14
36	A	168	162	1.03

Atom	y (Å)	z (Å)
C1	0.000	0.596
C2	0.000	2.051
C3	1.225	-0.122
C4	-1.225	-0.122
C5	1.222	-1.532
C6	-1.222	-1.532
C7	0.000	-2.241
C8	0.000	3.280
H9	0.000	4.354
H10	2.171	0.429
H11	-2.171	0.429
H12	2.171	-2.076
H13	-2.171	-2.076
H14	0.000	-3.334

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4551	1.4199	1.4199	2.4538	2.4538	2.8366	2.6844	3.7577	2.1775	2.1775	3.4426	3.4426	3.9303
C2	1.4551		2.4944	2.4944	3.7856	3.7856	4.2917	1.2293	2.3026	2.7103	2.7103	4.6630	4.6630	5.3854
C3	1.4199	2.4944		2.4503	1.4101	2.8247	2.4477	3.6159	4.6400	1.0944	3.4406	2.1709	3.9184	3.4384
C4	1.4199	2.4944	2.4503		2.8247	1.4101	2.4477	3.6159	4.6400	3.4406	1.0944	3.9184	2.1709	3.4384
C5	2.4538	3.7856	1.4101	2.8247		2.4447	1.4131	4.9649	6.0110	2.1779	3.9190	1.0937	3.4370	2.1780
C6	2.4538	3.7856	2.8247	1.4101	2.4447		1.4131	4.9649	6.0110	3.9190	2.1779	3.4370	1.0937	2.1780
C7	2.8366	4.2917	2.4477	2.4477	1.4131	1.4131		5.5210	6.5943	3.4407	3.4407	2.1776	2.1776	1.0937
C8	2.6844	1.2293	3.6159	3.6159	4.9649	4.9649	5.5210		1.0733	3.5841	3.5841	5.7793	5.7793	6.6147
H9	3.7577	2.3026	4.6400	4.6400	6.0110	6.0110	6.5943	1.0733		4.4855	4.4855	6.7859	6.7859	7.6880
H10	2.1775	2.7103	1.0944	3.4406	2.1779	3.9190	3.4407	3.5841	4.4855		4.3422	2.5042	5.0127	4.3444
H11	2.1775	2.7103	3.4406	1.0944	3.9190	2.1779	3.4407	3.5841	4.4855	4.3422		5.0127	2.5042	4.3444
H12	3.4426	4.6630	2.1709	3.9184	1.0937	3.4370	2.1776	5.7793	6.7859	2.5042	5.0127		4.3427	2.5099
H13	3.4426	4.6630	3.9184	2.1709	3.4370	1.0937	2.1776	5.7793	6.7859	5.0127	2.5042	4.3427		2.5099
H14	3.9303	5.3854	3.4384	3.4384	2.1780	2.1780	1.0937	6.6147	7.6880	4.3444	4.3444	2.5099	2.5099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.245
C1	C3	H10	119.451	C1	C4	C6	120.245
C1	C4	H11	119.451	C2	C1	C3	120.359
C2	C1	C4	120.359	C2	C8	H9	180.000
C3	C1	C4	119.283	C3	C5	C7	120.224
C3	C5	H12	119.698	C4	C6	C7	120.224
C4	C6	H13	119.698	C5	C3	H10	120.305
C5	C7	C6	119.779	C5	C7	H14	120.111
C6	C4	H11	120.305	C6	C7	H14	120.111
C7	C5	H12	120.078	C7	C6	H13	120.078

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: QCISD/6-31G

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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All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)