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	hartrees
Energy at 0K	-194.597558
Energy at 298.15K	-194.604554
HF Energy	-193.931383
Nuclear repulsion energy	153.672926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3321	52.87
2	A'	3196	3012	25.21
3	A'	3118	2937	24.02
4	A'	3104	2924	19.56
5	A'	3090	2911	11.09
6	A'	2172	2046	0.22
7	A'	1572	1481	5.68
8	A'	1558	1468	0.85
9	A'	1542	1453	1.21
10	A'	1473	1388	2.63
11	A'	1434	1351	1.80
12	A'	1341	1263	5.16
13	A'	1153	1086	2.38
14	A'	1098	1034	0.10
15	A'	998	940	1.99
16	A'	909	856	3.48
17	A'	550	518	46.72
18	A'	463	436	5.87
19	A'	340	320	0.05
20	A'	144	136	0.03
21	A"	3194	3009	43.00
22	A"	3168	2985	7.85
23	A"	3135	2954	4.93
24	A"	1564	1474	7.79
25	A"	1365	1286	0.01
26	A"	1303	1228	0.11
27	A"	1160	1093	0.08
28	A"	904	852	0.83
29	A"	765	721	1.97
30	A"	526	496	53.25
31	A"	294	277	0.00
32	A"	250	235	0.00
33	A"	102	96	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.648	0.213	0.000
C2	1.446	0.415	0.000
C3	0.000	0.638	0.000
C4	-0.799	-0.670	0.000
C5	-2.303	-0.418	0.000
H6	3.700	0.036	0.000
H7	-0.277	1.235	0.878
H8	-0.277	1.235	-0.878
H9	-0.515	-1.259	0.878
H10	-0.515	-1.259	-0.878
H11	-2.860	-1.358	0.000
H12	-2.604	0.151	0.884
H13	-2.604	0.151	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2193	2.6822	3.5584	4.9908	1.0660	3.2205	3.2205	3.5974	3.5974	5.7281	5.3268	5.3268
C2	1.2193		1.4629	2.4928	3.8396	2.2854	2.1002	2.1002	2.7230	2.7230	4.6566	4.1538	4.1538
C3	2.6822	1.4629		1.5327	2.5333	3.7482	1.0969	1.0969	2.1528	2.1528	3.4882	2.7932	2.7932
C4	3.5584	2.4928	1.5327		1.5244	4.5537	2.1609	2.1609	1.0948	1.0948	2.1732	2.1712	2.1712
C5	4.9908	3.8396	2.5333	1.5244		6.0193	2.7577	2.7577	2.1617	2.1617	1.0932	1.0940	1.0940
H6	1.0660	2.2854	3.7482	4.5537	6.0193		4.2449	4.2449	4.4956	4.4956	6.7065	6.3666	6.3666
H7	3.2205	2.1002	1.0969	2.1609	2.7577	4.2449		1.7562	2.5046	3.0588	3.7640	2.5672	3.1140
H8	3.2205	2.1002	1.0969	2.1609	2.7577	4.2449	1.7562		3.0588	2.5046	3.7640	3.1140	2.5672
H9	3.5974	2.7230	2.1528	1.0948	2.1617	4.4956	2.5046	3.0588		1.7559	2.5063	2.5205	3.0754
H10	3.5974	2.7230	2.1528	1.0948	2.1617	4.4956	3.0588	2.5046	1.7559		2.5063	3.0754	2.5205
H11	5.7281	4.6566	3.4882	2.1732	1.0932	6.7065	3.7640	3.7640	2.5063	2.5063		1.7679	1.7679
H12	5.3268	4.1538	2.7932	2.1712	1.0940	6.3666	2.5672	3.1140	2.5205	3.0754	1.7679		1.7686
H13	5.3268	4.1538	2.7932	2.1712	1.0940	6.3666	3.1140	2.5672	3.0754	2.5205	1.7679	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.269	C2	C1	H6	179.981
C2	C3	C4	112.624	C2	C3	H7	109.431
C2	C3	H8	109.431	C3	C4	C5	111.925
C3	C4	H9	108.897	C3	C4	H10	108.897
C4	C3	H7	109.401	C4	C3	H8	109.401
C4	C5	H11	111.176	C4	C5	H12	110.971
C4	C5	H13	110.971	C5	C4	H9	110.169
C5	C4	H10	110.169	H7	C3	H8	106.358
H9	C4	H10	106.628	H11	C5	H12	107.857
H11	C5	H13	107.857	H12	C5	H13	107.862

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

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