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	hartrees
Energy at 0K	-194.689093
Energy at 298.15K	-194.696293
HF Energy	-193.946444
Nuclear repulsion energy	152.439585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3336	54.78
2	A'	3142	3014	31.96
3	A'	3069	2945	26.80
4	A'	3059	2935	22.32
5	A'	3052	2928	21.33
6	A'	2197	2108	1.16
7	A'	1507	1445	3.83
8	A'	1492	1431	0.31
9	A'	1479	1419	1.46
10	A'	1426	1368	0.36
11	A'	1402	1345	1.64
12	A'	1306	1253	11.11
13	A'	1127	1081	0.48
14	A'	1081	1037	0.19
15	A'	981	941	1.84
16	A'	889	853	2.27
17	A'	632	606	37.63
18	A'	497	477	3.66
19	A'	341	328	0.88
20	A'	156	149	0.30
21	A"	3137	3009	61.22
22	A"	3115	2989	5.80
23	A"	3097	2971	1.27
24	A"	1497	1436	5.83
25	A"	1327	1274	0.00
26	A"	1265	1213	0.02
27	A"	1129	1083	0.01
28	A"	875	839	0.75
29	A"	747	717	0.94
30	A"	627	601	37.38
31	A"	338	324	4.61
32	A"	247	237	0.06
33	A"	100	96	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.670	0.206	0.000
C2	1.462	0.411	0.000
C3	0.000	0.640	0.000
C4	-0.811	-0.671	0.000
C5	-2.322	-0.411	0.000
H6	3.732	0.027	0.000
H7	-0.269	1.244	0.887
H8	-0.269	1.244	-0.887
H9	-0.527	-1.268	0.887
H10	-0.527	-1.268	-0.887
H11	-2.889	-1.359	0.000
H12	-2.625	0.166	0.893
H13	-2.625	0.166	-0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2248	2.7049	3.5892	5.0299	1.0773	3.2405	3.2405	3.6303	3.6303	5.7747	5.3704	5.3704
C2	1.2248		1.4802	2.5173	3.8727	2.3021	2.1162	2.1162	2.7502	2.7502	4.6974	4.1915	4.1915
C3	2.7049	1.4802		1.5413	2.5489	3.7822	1.1067	1.1067	2.1692	2.1692	3.5129	2.8136	2.8136
C4	3.5892	2.5173	1.5413		1.5337	4.5962	2.1795	2.1795	1.1064	1.1064	2.1891	2.1893	2.1893
C5	5.0299	3.8727	2.5489	1.5337		6.0702	2.7830	2.7830	2.1781	2.1781	1.1044	1.1061	1.1061
H6	1.0773	2.3021	3.7822	4.5962	6.0702		4.2750	4.2750	4.5393	4.5393	6.7645	6.4217	6.4217
H7	3.2405	2.1162	1.1067	2.1795	2.7830	4.2750		1.7744	2.5259	3.0868	3.7988	2.5919	3.1447
H8	3.2405	2.1162	1.1067	2.1795	2.7830	4.2750	1.7744		3.0868	2.5259	3.7988	3.1447	2.5919
H9	3.6303	2.7502	2.1692	1.1064	2.1781	4.5393	2.5259	3.0868		1.7743	2.5246	2.5418	3.1035
H10	3.6303	2.7502	2.1692	1.1064	2.1781	4.5393	3.0868	2.5259	1.7743		2.5246	3.1035	2.5418
H11	5.7747	4.6974	3.5129	2.1891	1.1044	6.7645	3.7988	3.7988	2.5246	2.5246		1.7871	1.7871
H12	5.3704	4.1915	2.8136	2.1893	1.1061	6.4217	2.5919	3.1447	2.5418	3.1035	1.7871		1.7870
H13	5.3704	4.1915	2.8136	2.1893	1.1061	6.4217	3.1447	2.5919	3.1035	2.5418	1.7871	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.258	C2	C1	H6	179.904
C2	C3	C4	112.830	C2	C3	H7	108.924
C2	C3	H8	108.924	C3	C4	C5	111.972
C3	C4	H9	108.917	C3	C4	H10	108.917
C4	C3	H7	109.694	C4	C3	H8	109.694
C4	C5	H11	111.111	C4	C5	H12	111.024
C4	C5	H13	111.024	C5	C4	H9	110.130
C5	C4	H10	110.130	H7	C3	H8	106.577
H9	C4	H10	106.617	H11	C5	H12	107.886
H11	C5	H13	107.886	H12	C5	H13	107.761

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

using model chemistry: QCISD/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 C5H8 (1-pentyne)

using model chemistry: QCISD/cc-pVDZ

States and conformations

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