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	hartrees
Energy at 0K	-305.407759
Energy at 298.15K	-305.412515
HF Energy	-304.667018
Nuclear repulsion energy	296.434361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3445	3349	46.54
2	A	3185	3097	9.70
3	A	3167	3079	9.99
4	A	3152	3064	0.65
5	A	2200	2139	0.40
6	A	1625	1580	3.42
7	A	1541	1499	17.60
8	A	1242	1207	0.04
9	A	1215	1181	2.33
10	A	1062	1033	2.50
11	A	1025	996	0.60
12	A	776	754	2.22
13	A	482	469	0.00
14	A	935	909	0.00
15	A	833	810	0.00
16	A	408	397	0.00
17	A	941	915	0.14
18	A	881	857	1.35
19	A	729	709	111.39
20	A	675	656	0.26
21	A	614	597	23.58
22	A	496	482	14.80
23	A	325	316	0.34
24	A	133	129	1.55
25	A	3175	3087	22.16
26	A	3158	3070	0.36
27	A	1595	1551	2.67
28	A	1495	1454	5.46
29	A	1388	1350	0.10
30	A	1258	1223	0.18
31	A	1172	1140	0.40
32	A	1106	1075	2.41
33	A	699	679	39.57
34	A	658	640	0.96
35	A	541	526	5.69
36	A	162	157	1.22

Atom	y (Å)	z (Å)
C1	0.000	0.592
C2	0.000	2.043
C3	1.220	-0.120
C4	-1.220	-0.120
C5	1.217	-1.524
C6	-1.217	-1.524
C7	0.000	-2.229
C8	0.000	3.259
H9	0.000	4.327
H10	2.161	0.430
H11	-2.161	0.430
H12	2.161	-2.066
H13	-2.161	-2.066
H14	0.000	-3.318

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4512	1.4126	1.4126	2.4400	2.4400	2.8208	2.6677	3.7354	2.1668	2.1668	3.4254	3.4254	3.9100
C2	1.4512		2.4833	2.4833	3.7681	3.7681	4.2720	1.2165	2.2842	2.6960	2.6960	4.6425	4.6425	5.3612
C3	1.4126	2.4833		2.4407	1.4037	2.8122	2.4368	3.5928	4.6113	1.0897	3.4257	2.1615	3.9016	3.4234
C4	1.4126	2.4833	2.4407		2.8122	1.4037	2.4368	3.5928	4.6113	3.4257	1.0897	3.9016	2.1615	3.4234
C5	2.4400	3.7681	1.4037	2.8122		2.4330	1.4063	4.9351	5.9757	2.1703	3.9019	1.0894	3.4210	2.1683
C6	2.4400	3.7681	2.8122	1.4037	2.4330		1.4063	4.9351	5.9757	3.9019	2.1703	3.4210	1.0894	2.1683
C7	2.8208	4.2720	2.4368	2.4368	1.4063	1.4063		5.4884	6.5561	3.4268	3.4268	2.1674	2.1674	1.0893
C8	2.6677	1.2165	3.5928	3.5928	4.9351	4.9351	5.4884		1.0677	3.5596	3.5596	5.7470	5.7470	6.5777
H9	3.7354	2.2842	4.6113	4.6113	5.9757	5.9757	6.5561	1.0677		4.4555	4.4555	6.7483	6.7483	7.6454
H10	2.1668	2.6960	1.0897	3.4257	2.1703	3.9019	3.4268	3.5596	4.4555		4.3216	2.4964	4.9912	4.3271
H11	2.1668	2.6960	3.4257	1.0897	3.9019	2.1703	3.4268	3.5596	4.4555	4.3216		4.9912	2.4964	4.3271
H12	3.4254	4.6425	2.1615	3.9016	1.0894	3.4210	2.1674	5.7470	6.7483	2.4964	4.9912		4.3226	2.4980
H13	3.4254	4.6425	3.9016	2.1615	3.4210	1.0894	2.1674	5.7470	6.7483	4.9912	2.4964	4.3226		2.4980
H14	3.9100	5.3612	3.4234	3.4234	2.1683	2.1683	1.0893	6.5777	7.6454	4.3271	4.3271	2.4980	2.4980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.086
C1	C3	H10	119.417	C1	C4	C6	120.086
C1	C4	H11	119.417	C2	C1	C3	120.244
C2	C1	C4	120.244	C2	C8	H9	180.000
C3	C1	C4	119.513	C3	C5	C7	120.272
C3	C5	H12	119.700	C4	C6	C7	120.272
C4	C6	H13	119.700	C5	C3	H10	120.497
C5	C7	C6	119.771	C5	C7	H14	120.115
C6	C4	H11	120.497	C6	C7	H14	120.115
C7	C5	H12	120.028	C7	C6	H13	120.028

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: CCD/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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All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)