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	hartrees
Energy at 0K	-308.180951
Energy at 298.15K	-308.185488
HF Energy	-308.180951
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3441	3373	64.43
2	A₁	3159	3097	5.20
3	A₁	3145	3084	33.26
4	A₁	3124	3063	0.34
5	A₁	2167	2125	2.44
6	A₁	1619	1587	2.04
7	A₁	1505	1475	12.62
8	A₁	1211	1187	1.92
9	A₁	1188	1165	0.09
10	A₁	1036	1016	2.65
11	A₁	997	978	0.03
12	A₁	765	750	2.60
13	A₁	464	455	0.30
14	A₂	930	912	0.00
15	A₂	825	808	0.00
16	A₂	397	390	0.00
17	B₁	959	940	0.08
18	B₁	893	875	3.47
19	B₁	746	731	42.61
20	B₁	682	669	21.24
21	B₁	551	540	1.70
22	B₁	486	476	47.73
23	B₁	357	350	0.10
24	B₁	135	133	0.84
25	B₂	3155	3093	34.34
26	B₂	3134	3072	10.51
27	B₂	1588	1557	1.09
28	B₂	1457	1428	3.75
29	B₂	1351	1324	0.15
30	B₂	1314	1288	0.02
31	B₂	1173	1150	0.00
32	B₂	1088	1067	3.60
33	B₂	624	612	0.02
34	B₂	579	568	43.72
35	B₂	507	497	0.68
36	B₂	147	145	0.48

Atom	y (Å)	z (Å)
C1	0.000	0.597
C2	0.000	2.026
C3	1.219	-0.119
C4	-1.219	-0.119
C5	1.213	-1.517
C6	-1.213	-1.517
C7	0.000	-2.220
C8	0.000	3.244
H9	0.000	4.315
H10	2.158	0.433
H11	-2.158	0.433
H12	2.160	-2.060
H13	-2.160	-2.060
H14	0.000	-3.311

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4282	1.4141	1.4141	2.4378	2.4378	2.8174	2.6470	3.7171	2.1646	2.1646	3.4242	3.4242	3.9082
C2	1.4282		2.4672	2.4672	3.7446	3.7446	4.2456	1.2188	2.2889	2.6825	2.6825	4.6212	4.6212	5.3364
C3	1.4141	2.4672		2.4377	1.3974	2.8051	2.4285	3.5780	4.5986	1.0897	3.4220	2.1564	3.8960	3.4161
C4	1.4141	2.4672	2.4377		2.8051	1.3974	2.4285	3.5780	4.5986	3.4220	1.0897	3.8960	2.1564	3.4161
C5	2.4378	3.7446	1.3974	2.8051		2.4268	1.4024	4.9136	5.9564	2.1664	3.8947	1.0909	3.4164	2.1657
C6	2.4378	3.7446	2.8051	1.3974	2.4268		1.4024	4.9136	5.9564	3.8947	2.1664	3.4164	1.0909	2.1657
C7	2.8174	4.2456	2.4285	2.4285	1.4024	1.4024		5.4644	6.5345	3.4197	3.4197	2.1655	2.1655	1.0908
C8	2.6470	1.2188	3.5780	3.5780	4.9136	4.9136	5.4644		1.0701	3.5447	3.5447	5.7271	5.7271	6.5552
H9	3.7171	2.2889	4.5986	4.5986	5.9564	5.9564	6.5345	1.0701		4.4416	4.4416	6.7303	6.7303	7.6253
H10	2.1646	2.6825	1.0897	3.4220	2.1664	3.8947	3.4197	3.5447	4.4416		4.3165	2.4925	4.9856	4.3210
H11	2.1646	2.6825	3.4220	1.0897	3.8947	2.1664	3.4197	3.5447	4.4416	4.3165		4.9856	2.4925	4.3210
H12	3.4242	4.6212	2.1564	3.8960	1.0909	3.4164	2.1655	5.7271	6.7303	2.4925	4.9856		4.3192	2.4957
H13	3.4242	4.6212	3.8960	2.1564	3.4164	1.0909	2.1655	5.7271	6.7303	4.9856	2.4925	4.3192		2.4957
H14	3.9082	5.3364	3.4161	3.4161	2.1657	2.1657	1.0908	6.5552	7.6253	4.3210	4.3210	2.4957	2.4957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.197
C1	C3	H10	119.164	C1	C4	C6	120.197
C1	C4	H11	119.164	C2	C1	C3	120.422
C2	C1	C4	120.422	C2	C8	H9	180.000
C3	C1	C4	119.157	C3	C5	C7	120.299
C3	C5	H12	119.626	C4	C6	C7	120.299
C4	C6	H13	119.626	C5	C3	H10	120.639
C5	C7	C6	119.851	C5	C7	H14	120.074
C6	C4	H11	120.639	C6	C7	H14	120.074
C7	C5	H12	120.075	C7	C6	H13	120.075

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.006
2	C	0.352
3	C	-0.136
4	C	-0.136
5	C	-0.140
6	C	-0.140
7	C	-0.126
8	C	-0.580
9	H	0.199
10	H	0.147
11	H	0.147
12	H	0.140
13	H	0.140
14	H	0.139

<r²>	266.508
(<r²>)^1/2	16.325

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)