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	hartrees
Energy at 0K	-306.701630
Energy at 298.15K	-306.706706
Nuclear repulsion energy	298.447558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3374	78.25
2	A	3227	3114	4.89
3	A	3213	3100	13.52
4	A	3194	3082	0.24
5	A	2233	2154	0.74
6	A	1631	1574	1.34
7	A	1544	1489	19.38
8	A	1242	1198	0.38
9	A	1226	1183	1.09
10	A	1063	1025	2.60
11	A	1034	998	0.48
12	A	786	759	3.25
13	A	487	470	0.08
14	A	1009	973	0.00
15	A	870	840	0.00
16	A	422	407	0.00
17	A	1038	1002	0.13
18	A	954	920	4.39
19	A	790	762	39.56
20	A	727	702	43.70
21	A	699	674	60.56
22	A	561	542	4.85
23	A	375	362	3.40
24	A	143	138	1.83
25	A	3221	3108	15.15
26	A	3202	3090	4.00
27	A	1601	1545	2.06
28	A	1499	1446	7.00
29	A	1391	1343	0.45
30	A	1300	1254	0.23
31	A	1232	1189	0.01
32	A	1115	1076	3.39
33	A	741	715	43.86
34	A	661	638	0.30
35	A	542	523	4.66
36	A	161	155	1.29

Atom	y (Å)	z (Å)
C1	0.000	0.594
C2	0.000	2.023
C3	1.214	-0.119
C4	-1.214	-0.119
C5	1.210	-1.512
C6	-1.210	-1.512
C7	0.000	-2.213
C8	0.000	3.232
H9	0.000	4.294
H10	2.148	0.429
H11	-2.148	0.429
H12	2.149	-2.052
H13	-2.149	-2.052
H14	0.000	-3.296

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4293	1.4082	1.4082	2.4290	2.4290	2.8068	2.6378	3.6994	2.1548	2.1548	3.4092	3.4092	3.8904
C2	1.4293		2.4626	2.4626	3.7369	3.7369	4.2360	1.2085	2.2701	2.6756	2.6756	4.6076	4.6076	5.3197
C3	1.4082	2.4626		2.4287	1.3934	2.7958	2.4204	3.5642	4.5765	1.0829	3.4072	2.1475	3.8795	3.4015
C4	1.4082	2.4626	2.4287		2.7958	1.3934	2.4204	3.5642	4.5765	3.4072	1.0829	3.8795	2.1475	3.4015
C5	2.4290	3.7369	1.3934	2.7958		2.4191	1.3977	4.8960	5.9305	2.1563	3.8787	1.0837	3.4017	2.1554
C6	2.4290	3.7369	2.7958	1.3934	2.4191		1.3977	4.8960	5.9305	3.8787	2.1563	3.4017	1.0837	2.1554
C7	2.8068	4.2360	2.4204	2.4204	1.3977	1.3977		5.4446	6.5061	3.4049	3.4049	2.1550	2.1550	1.0837
C8	2.6378	1.2085	3.5642	3.5642	4.8960	4.8960	5.4446		1.0616	3.5318	3.5318	5.7046	5.7046	6.5283
H9	3.6994	2.2701	4.5765	4.5765	5.9305	5.9305	6.5061	1.0616		4.4217	4.4217	6.6999	6.6999	7.5898
H10	2.1548	2.6756	1.0829	3.4072	2.1563	3.8787	3.4049	3.5318	4.4217		4.2969	2.4812	4.9623	4.3003
H11	2.1548	2.6756	3.4072	1.0829	3.8787	2.1563	3.4049	3.5318	4.4217	4.2969		4.9623	2.4812	4.3003
H12	3.4092	4.6076	2.1475	3.8795	1.0837	3.4017	2.1550	5.7046	6.6999	2.4812	4.9623		4.2981	2.4831
H13	3.4092	4.6076	3.8795	2.1475	3.4017	1.0837	2.1550	5.7046	6.6999	4.9623	2.4812	4.2981		2.4831
H14	3.8904	5.3197	3.4015	3.4015	2.1554	2.1554	1.0837	6.5283	7.5898	4.3003	4.3003	2.4831	2.4831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.223
C1	C3	H10	119.191	C1	C4	C6	120.223
C1	C4	H11	119.191	C2	C1	C3	120.421
C2	C1	C4	120.421	C2	C8	H9	180.000
C3	C1	C4	119.157	C3	C5	C7	120.269
C3	C5	H12	119.694	C4	C6	C7	120.269
C4	C6	H13	119.694	C5	C3	H10	120.586
C5	C7	C6	119.858	C5	C7	H14	120.071
C6	C4	H11	120.586	C6	C7	H14	120.071
C7	C5	H12	120.036	C7	C6	H13	120.036

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/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	-0.106
2	C	0.109
3	C	-0.165
4	C	-0.165
5	C	-0.180
6	C	-0.180
7	C	-0.183
8	C	-0.346
9	H	0.251
10	H	0.195
11	H	0.195
12	H	0.192
13	H	0.192
14	H	0.191

<r²>	265.225
(<r²>)^1/2	16.286

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)