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	hartrees
Energy at 0K	-193.376201
Energy at 298.15K	-193.383265
HF Energy	-192.859555
Nuclear repulsion energy	151.811079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3435	3331
2	A'	3096	3002
3	A'	3042	2950
4	A'	3023	2931
5	A'	3016	2925
6	A'	2130	2065
7	A'	1581	1533
8	A'	1568	1521
9	A'	1551	1504
10	A'	1472	1428
11	A'	1408	1365
12	A'	1348	1307
13	A'	1130	1096
14	A'	1014	983
15	A'	924	896
16	A'	866	840
17	A'	597	579
18	A'	481	467
19	A'	335	325
20	A'	142	138
21	A"	3100	3007
22	A"	3076	2983
23	A"	3049	2957
24	A"	1579	1531
25	A"	1370	1329
26	A"	1313	1274
27	A"	1170	1134
28	A"	912	884
29	A"	757	734
30	A"	596	578
31	A"	307	298
32	A"	239	231
33	A"	97	94

Atom	x (Å)	y (Å)	z (Å)
C1	2.677	0.223	0.000
C2	1.470	0.423	0.000
C3	0.000	0.653	0.000
C4	-0.805	-0.688	0.000
C5	-2.338	-0.428	0.000
H6	3.730	0.043	0.000
H7	-0.282	1.241	0.889
H8	-0.282	1.241	-0.889
H9	-0.521	-1.271	0.888
H10	-0.521	-1.271	-0.888
H11	-2.893	-1.377	0.000
H12	-2.630	0.146	0.893
H13	-2.630	0.146	-0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2237	2.7116	3.5993	5.0577	1.0683	3.2535	3.2535	3.6405	3.6405	5.7954	5.3825	5.3825
C2	1.2237		1.4879	2.5317	3.9023	2.2920	2.1284	2.1284	2.7616	2.7616	4.7197	4.2054	4.2054
C3	2.7116	1.4879		1.5637	2.5757	3.7798	1.1029	1.1029	2.1825	2.1825	3.5337	2.8233	2.8233
C4	3.5993	2.5317	1.5637		1.5557	4.5936	2.1873	2.1873	1.1000	1.1000	2.1988	2.1966	2.1966
C5	5.0577	3.9023	2.5757	1.5557		6.0869	2.7930	2.7930	2.1918	2.1918	1.0994	1.1004	1.1004
H6	1.0683	2.2920	3.7798	4.5936	6.0869		4.2809	4.2809	4.5379	4.5379	6.7737	6.4236	6.4236
H7	3.2535	2.1284	1.1029	2.1873	2.7930	4.2809		1.7787	2.5235	3.0868	3.8022	2.5905	3.1442
H8	3.2535	2.1284	1.1029	2.1873	2.7930	4.2809	1.7787		3.0868	2.5235	3.8022	3.1442	2.5905
H9	3.6405	2.7616	2.1825	1.1000	2.1918	4.5379	2.5235	3.0868		1.7769	2.5349	2.5411	3.1032
H10	3.6405	2.7616	2.1825	1.1000	2.1918	4.5379	3.0868	2.5235	1.7769		2.5349	3.1032	2.5411
H11	5.7954	4.7197	3.5337	2.1988	1.0994	6.7737	3.8022	3.8022	2.5349	2.5349		1.7846	1.7846
H12	5.3825	4.2054	2.8233	2.1966	1.1004	6.4236	2.5905	3.1442	2.5411	3.1032	1.7846		1.7854
H13	5.3825	4.2054	2.8233	2.1966	1.1004	6.4236	3.1442	2.5905	3.1032	2.5411	1.7846	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.462	C2	C1	H6	179.708
C2	C3	C4	112.098	C2	C3	H7	109.576
C2	C3	H8	109.576	C3	C4	C5	111.321
C3	C4	H9	108.788	C3	C4	H10	108.788
C4	C3	H7	108.994	C4	C3	H8	108.994
C4	C5	H11	110.644	C4	C5	H12	110.409
C4	C5	H13	110.409	C5	C4	H9	110.059
C5	C4	H10	110.059	H7	C3	H8	107.490
H9	C4	H10	107.740	H11	C5	H12	108.436
H11	C5	H13	108.436	H12	C5	H13	108.438

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

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