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	hartrees
Energy at 0K	-193.326078
Energy at 298.15K	-193.333207
HF Energy	-192.860558
Nuclear repulsion energy	152.323470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3306	42.86
2	A'	3157	2993	26.36
3	A'	3101	2940	18.78
4	A'	3081	2920	18.01
5	A'	3074	2914	8.50
6	A'	2133	2022	0.03
7	A'	1606	1522	5.10
8	A'	1592	1509	1.79
9	A'	1574	1492	1.42
10	A'	1493	1415	4.12
11	A'	1427	1353	1.11
12	A'	1368	1297	2.23
13	A'	1149	1089	4.92
14	A'	1035	981	0.02
15	A'	941	892	3.18
16	A'	882	836	3.92
17	A'	615	583	52.32
18	A'	487	462	2.08
19	A'	340	322	0.49
20	A'	144	137	0.46
21	A"	3163	2998	48.41
22	A"	3139	2976	0.09
23	A"	3110	2949	4.83
24	A"	1603	1519	7.53
25	A"	1391	1319	0.09
26	A"	1333	1264	0.09
27	A"	1188	1126	0.25
28	A"	927	879	0.79
29	A"	770	730	2.64
30	A"	614	582	53.09
31	A"	307	291	3.24
32	A"	246	233	0.03
33	A"	100	95	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.671	0.220	0.000
C2	1.464	0.422	0.000
C3	0.000	0.651	0.000
C4	-0.803	-0.684	0.000
C5	-2.330	-0.425	0.000
H6	3.720	0.041	0.000
H7	-0.283	1.236	0.885
H8	-0.283	1.236	-0.885
H9	-0.520	-1.266	0.885
H10	-0.520	-1.266	-0.885
H11	-2.882	-1.371	0.000
H12	-2.622	0.145	0.889
H13	-2.622	0.145	-0.889

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2236	2.7052	3.5893	5.0424	1.0641	3.2464	3.2464	3.6294	3.6294	5.7764	5.3672	5.3672
C2	1.2236		1.4817	2.5223	3.8876	2.2877	2.1207	2.1207	2.7510	2.7510	4.7016	4.1905	4.1905
C3	2.7052	1.4817		1.5575	2.5665	3.7693	1.0985	1.0985	2.1735	2.1735	3.5205	2.8141	2.8141
C4	3.5893	2.5223	1.5575		1.5492	4.5801	2.1774	2.1774	1.0955	1.0955	2.1900	2.1879	2.1879
C5	5.0424	3.8876	2.5665	1.5492		6.0677	2.7813	2.7813	2.1826	2.1826	1.0951	1.0958	1.0958
H6	1.0641	2.2877	3.7693	4.5801	6.0677		4.2699	4.2699	4.5239	4.5239	6.7511	6.4043	6.4043
H7	3.2464	2.1207	1.0985	2.1774	2.7813	4.2699		1.7708	2.5128	3.0735	3.7866	2.5809	3.1319
H8	3.2464	2.1207	1.0985	2.1774	2.7813	4.2699	1.7708		3.0735	2.5128	3.7866	3.1319	2.5809
H9	3.6294	2.7510	2.1735	1.0955	2.1826	4.5239	2.5128	3.0735		1.7691	2.5243	2.5311	3.0905
H10	3.6294	2.7510	2.1735	1.0955	2.1826	4.5239	3.0735	2.5128	1.7691		2.5243	3.0905	2.5311
H11	5.7764	4.7016	3.5205	2.1900	1.0951	6.7511	3.7866	3.7866	2.5243	2.5243		1.7768	1.7768
H12	5.3672	4.1905	2.8141	2.1879	1.0958	6.4043	2.5809	3.1319	2.5311	3.0905	1.7768		1.7777
H13	5.3672	4.1905	2.8141	2.1879	1.0958	6.4043	3.1319	2.5809	3.0905	2.5311	1.7768	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.362	C2	C1	H6	179.797
C2	C3	C4	112.157	C2	C3	H7	109.662
C2	C3	H8	109.662	C3	C4	C5	111.408
C3	C4	H9	108.777	C3	C4	H10	108.777
C4	C3	H7	108.911	C4	C3	H8	108.911
C4	C5	H11	110.655	C4	C5	H12	110.449
C4	C5	H13	110.449	C5	C4	H9	110.048
C5	C4	H10	110.048	H7	C3	H8	107.416
H9	C4	H10	107.691	H11	C5	H12	108.395
H11	C5	H13	108.395	H12	C5	H13	108.425

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

using model chemistry: MP2=FULL/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 C5H8 (1-pentyne)

using model chemistry: MP2=FULL/3-21G*

States and conformations

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