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	hartrees
Energy at 0K	-194.624562
Energy at 298.15K	-194.631579
HF Energy	-193.931743
Nuclear repulsion energy	153.253764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3325	44.55
2	A'	3141	2991	33.64
3	A'	3074	2927	27.54
4	A'	3061	2915	30.11
5	A'	3055	2909	7.49
6	A'	2226	2120	0.51
7	A'	1559	1485	4.91
8	A'	1545	1471	0.89
9	A'	1534	1461	1.03
10	A'	1467	1397	1.92
11	A'	1436	1368	1.93
12	A'	1339	1275	5.83
13	A'	1147	1092	1.64
14	A'	1089	1037	0.08
15	A'	990	942	2.35
16	A'	902	859	3.13
17	A'	560	533	49.50
18	A'	474	451	2.23
19	A'	341	325	0.02
20	A'	148	141	0.06
21	A"	3137	2987	61.17
22	A"	3113	2965	6.48
23	A"	3089	2942	4.08
24	A"	1549	1475	6.93
25	A"	1357	1292	0.01
26	A"	1296	1234	0.08
27	A"	1155	1099	0.02
28	A"	899	856	0.78
29	A"	758	722	1.39
30	A"	541	515	52.37
31	A"	303	289	0.18
32	A"	244	233	0.01
33	A"	100	95	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.653	0.218	0.000
C2	1.456	0.416	0.000
C3	0.000	0.638	0.000
C4	-0.802	-0.673	0.000
C5	-2.311	-0.421	0.000
H6	3.708	0.046	0.000
H7	-0.274	1.238	0.880
H8	-0.274	1.238	-0.880
H9	-0.518	-1.265	0.880
H10	-0.518	-1.265	-0.880
H11	-2.869	-1.365	0.000
H12	-2.615	0.150	0.887
H13	-2.615	0.150	-0.887

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2139	2.6864	3.5685	5.0049	1.0688	3.2224	3.2224	3.6099	3.6099	5.7444	5.3430	5.3430
C2	1.2139		1.4725	2.5064	3.8580	2.2828	2.1076	2.1076	2.7375	2.7375	4.6765	4.1747	4.1747
C3	2.6864	1.4725		1.5368	2.5418	3.7552	1.0997	1.0997	2.1597	2.1597	3.4988	2.8044	2.8044
C4	3.5685	2.5064	1.5368		1.5293	4.5673	2.1686	2.1686	1.0983	1.0983	2.1793	2.1795	2.1795
C5	5.0049	3.8580	2.5418	1.5293		6.0369	2.7700	2.7700	2.1680	2.1680	1.0968	1.0979	1.0979
H6	1.0688	2.2828	3.7552	4.5673	6.0369		4.2489	4.2489	4.5116	4.5116	6.7264	6.3860	6.3860
H7	3.2224	2.1076	1.0997	2.1686	2.7700	4.2489		1.7607	2.5141	3.0693	3.7789	2.5814	3.1286
H8	3.2224	2.1076	1.0997	2.1686	2.7700	4.2489	1.7607		3.0693	2.5141	3.7789	3.1286	2.5814
H9	3.6099	2.7375	2.1597	1.0983	2.1680	4.5116	2.5141	3.0693		1.7606	2.5119	2.5294	3.0858
H10	3.6099	2.7375	2.1597	1.0983	2.1680	4.5116	3.0693	2.5141	1.7606		2.5119	3.0858	2.5294
H11	5.7444	4.6765	3.4988	2.1793	1.0968	6.7264	3.7789	3.7789	2.5119	2.5119		1.7738	1.7738
H12	5.3430	4.1747	2.8044	2.1795	1.0979	6.3860	2.5814	3.1286	2.5294	3.0858	1.7738		1.7744
H13	5.3430	4.1747	2.8044	2.1795	1.0979	6.3860	3.1286	2.5814	3.0858	2.5294	1.7738	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.325	C2	C1	H6	179.902
C2	C3	C4	112.775	C2	C3	H7	109.189
C2	C3	H8	109.189	C3	C4	C5	111.988
C3	C4	H9	108.950	C3	C4	H10	108.950
C4	C3	H7	109.561	C4	C3	H8	109.561
C4	C5	H11	111.100	C4	C5	H12	111.045
C4	C5	H13	111.045	C5	C4	H9	110.117
C5	C4	H10	110.117	H7	C3	H8	106.361
H9	C4	H10	106.558	H11	C5	H12	107.841
H11	C5	H13	107.841	H12	C5	H13	107.817

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

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

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