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	hartrees
Energy at 0K	-191.913090
Energy at 298.15K	-191.920162
HF Energy	-191.599758
Nuclear repulsion energy	151.047966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3322	92.76
2	A'	3556	3161	2.62
3	A'	3413	3034	4.37
4	A'	3393	3016	1.94
5	A'	3375	3000	3.21
6	A'	2284	2030	9.16
7	A'	1743	1549	0.46
8	A'	1719	1528	0.01
9	A'	1698	1509	1.07
10	A'	1624	1443	0.75
11	A'	1570	1396	1.29
12	A'	1452	1290	19.94
13	A'	1239	1101	0.79
14	A'	1171	1041	0.01
15	A'	1044	928	2.99
16	A'	969	861	1.89
17	A'	746	663	12.68
18	A'	521	463	1.78
19	A'	358	319	0.15
20	A'	164	146	0.13
21	A"	3556	3161	4.34
22	A"	3526	3134	2.59
23	A"	3499	3111	0.43
24	A"	1735	1542	1.71
25	A"	1464	1302	0.00
26	A"	1406	1250	0.02
27	A"	1256	1116	0.28
28	A"	977	869	0.13
29	A"	812	721	2.76
30	A"	748	665	12.99
31	A"	352	313	1.64
32	A"	237	211	0.00
33	A"	96	86	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.691	0.216	0.000
C2	1.487	0.421	0.000
C3	0.000	0.657	0.000
C4	-0.814	-0.685	0.000
C5	-2.351	-0.426	0.000
H6	3.756	0.038	0.000
H7	-0.276	1.255	0.892
H8	-0.276	1.255	-0.892
H9	-0.536	-1.278	0.892
H10	-0.536	-1.278	-0.892
H11	-2.904	-1.381	0.000
H12	-2.651	0.147	0.894
H13	-2.651	0.147	-0.894

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2207	2.7268	3.6188	5.0830	1.0796	3.2676	3.2676	3.6663	3.6663	5.8186	5.4166	5.4166
C2	1.2207		1.5061	2.5532	3.9312	2.3003	2.1451	2.1451	2.7885	2.7885	4.7469	4.2427	4.2427
C3	2.7268	1.5061		1.5696	2.5890	3.8064	1.1087	1.1087	2.1971	2.1971	3.5480	2.8438	2.8438
C4	3.6188	2.5532	1.5696		1.5590	4.6265	2.2018	2.2018	1.1063	1.1063	2.2031	2.2057	2.2057
C5	5.0830	3.9312	2.5890	1.5590		6.1247	2.8159	2.8159	2.1943	2.1943	1.1033	1.1033	1.1033
H6	1.0796	2.3003	3.8064	4.6265	6.1247		4.3048	4.3048	4.5768	4.5768	6.8094	6.4697	6.4697
H7	3.2676	2.1451	1.1087	2.2018	2.8159	4.3048		1.7841	2.5462	3.1088	3.8277	2.6208	3.1714
H8	3.2676	2.1451	1.1087	2.2018	2.8159	4.3048	1.7841		3.1088	2.5462	3.8277	3.1714	2.6208
H9	3.6663	2.7885	2.1971	1.1063	2.1943	4.5768	2.5462	3.1088		1.7831	2.5323	2.5500	3.1129
H10	3.6663	2.7885	2.1971	1.1063	2.1943	4.5768	3.1088	2.5462	1.7831		2.5323	3.1129	2.5500
H11	5.8186	4.7469	3.5480	2.2031	1.1033	6.8094	3.8277	3.8277	2.5323	2.5323		1.7882	1.7882
H12	5.4166	4.2427	2.8438	2.2057	1.1033	6.4697	2.6208	3.1714	2.5500	3.1129	1.7882		1.7878
H13	5.4166	4.2427	2.8438	2.2057	1.1033	6.4697	3.1714	2.6208	3.1129	2.5500	1.7882	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.382	C2	C1	H6	179.847
C2	C3	C4	112.209	C2	C3	H7	109.297
C2	C3	H8	109.297	C3	C4	C5	111.692
C3	C4	H9	109.161	C3	C4	H10	109.161
C4	C3	H7	109.382	C4	C3	H8	109.382
C4	C5	H11	110.520	C4	C5	H12	110.730
C4	C5	H13	110.730	C5	C4	H9	109.667
C5	C4	H10	109.667	H7	C3	H8	107.141
H9	C4	H10	107.393	H11	C5	H12	108.269
H11	C5	H13	108.269	H12	C5	H13	108.233

All results from a given calculation for C₅H₈ (1-pentyne)

using model chemistry: MP2=FULL/STO-3G

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 C5H8 (1-pentyne)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₅H₈ (1-pentyne)