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	hartrees
Energy at 0K	-307.449105
Energy at 298.15K	-307.453767
HF Energy	-306.396875
Nuclear repulsion energy	296.378593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3326	79.89
2	A	3253	3092	7.50
3	A	3239	3078	7.46
4	A	3222	3062	0.44
5	A	2126	2020	0.22
6	A	1657	1574	3.84
7	A	1518	1443	16.08
8	A	1228	1167	1.60
9	A	1192	1133	0.02
10	A	1050	998	3.99
11	A	1011	960	0.71
12	A	771	733	1.81
13	A	465	442	0.30
14	A	956	909	0.00
15	A	852	810	0.00
16	A	399	379	0.00
17	A	961	913	0.01
18	A	906	861	1.83
19	A	745	708	74.22
20	A	640	608	0.04
21	A	583	554	20.79
22	A	494	470	15.34
23	A	347	329	0.79
24	A	138	131	1.53
25	A	3246	3085	15.20
26	A	3230	3070	1.19
27	A	1629	1548	1.92
28	A	1488	1414	2.89
29	A	1452	1380	1.88
30	A	1323	1257	0.06
31	A	1174	1116	0.00
32	A	1097	1043	4.87
33	A	624	593	1.67
34	A	622	591	35.72
35	A	502	477	0.54
36	A	147	139	0.90

Atom	y (Å)	z (Å)
C1	0.000	0.592
C2	0.000	2.031
C3	1.220	-0.121
C4	-1.220	-0.121
C5	1.215	-1.522
C6	-1.215	-1.522
C7	0.000	-2.227
C8	0.000	3.265
H9	0.000	4.340
H10	2.163	0.433
H11	-2.163	0.433
H12	2.164	-2.066
H13	-2.164	-2.066
H14	0.000	-3.321

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4392	1.4128	1.4128	2.4385	2.4385	2.8191	2.6732	3.7484	2.1689	2.1689	3.4279	3.4279	3.9130
C2	1.4392		2.4735	2.4735	3.7554	3.7554	4.2583	1.2340	2.3092	2.6892	2.6892	4.6339	4.6339	5.3522
C3	1.4128	2.4735		2.4400	1.4017	2.8098	2.4344	3.5988	4.6247	1.0937	3.4281	2.1628	3.9038	3.4252
C4	1.4128	2.4735	2.4400		2.8098	1.4017	2.4344	3.5988	4.6247	3.4281	1.0937	3.9038	2.1628	3.4252
C5	2.4385	3.7554	1.4017	2.8098		2.4305	1.4049	4.9392	5.9871	2.1731	3.9035	1.0940	3.4231	2.1709
C6	2.4385	3.7554	2.8098	1.4017	2.4305		1.4049	4.9392	5.9871	3.9035	2.1731	3.4231	1.0940	2.1709
C7	2.8191	4.2583	2.4344	2.4344	1.4049	1.4049		5.4923	6.5675	3.4288	3.4288	2.1703	2.1703	1.0939
C8	2.6732	1.2340	3.5988	3.5988	4.9392	4.9392	5.4923		1.0752	3.5635	3.5635	5.7540	5.7540	6.5862
H9	3.7484	2.3092	4.6247	4.6247	5.9871	5.9871	6.5675	1.0752		4.4658	4.4658	6.7623	6.7623	7.6614
H10	2.1689	2.6892	1.0937	3.4281	2.1731	3.9035	3.4288	3.5635	4.4658		4.3261	2.4996	4.9974	4.3329
H11	2.1689	2.6892	3.4281	1.0937	3.9035	2.1731	3.4288	3.5635	4.4658	4.3261		4.9974	2.4996	4.3329
H12	3.4279	4.6339	2.1628	3.9038	1.0940	3.4231	2.1703	5.7540	6.7623	2.4996	4.9974		4.3287	2.5018
H13	3.4279	4.6339	3.9038	2.1628	3.4231	1.0940	2.1703	5.7540	6.7623	4.9974	2.4996	4.3287		2.5018
H14	3.9130	5.3522	3.4252	3.4252	2.1709	2.1709	1.0939	6.5862	7.6614	4.3329	4.3329	2.5018	2.5018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.091
C1	C3	H10	119.291	C1	C4	C6	120.091
C1	C4	H11	119.291	C2	C1	C3	120.285
C2	C1	C4	120.285	C2	C8	H9	180.000
C3	C1	C4	119.431	C3	C5	C7	120.310
C3	C5	H12	119.631	C4	C6	C7	120.310
C4	C6	H13	119.631	C5	C3	H10	120.617
C5	C7	C6	119.766	C5	C7	H14	120.117
C6	C4	H11	120.617	C6	C7	H14	120.117
C7	C5	H12	120.059	C7	C6	H13	120.059

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2=FULL/cc-pVDZ

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: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)