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	hartrees
Energy at 0K	-32.341123
Energy at 298.15K	-32.348036
HF Energy	-31.926625
Nuclear repulsion energy	82.009942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3337	31.79
2	A'	3130	3024	64.57
3	A'	3055	2952	49.97
4	A'	3041	2939	28.92
5	A'	3024	2922	44.67
6	A'	2048	1979	0.53
7	A'	1532	1481	8.87
8	A'	1519	1468	0.87
9	A'	1516	1465	0.80
10	A'	1452	1403	4.68
11	A'	1417	1369	1.57
12	A'	1337	1292	3.53
13	A'	1129	1091	3.38
14	A'	1062	1026	0.03
15	A'	949	917	4.47
16	A'	872	843	4.37
17	A'	648	626	85.29
18	A'	471	455	2.22
19	A'	319	308	0.65
20	A'	125	121	0.36
21	A"	3137	3031	138.32
22	A"	3115	3010	0.72
23	A"	3099	2995	6.16
24	A"	1528	1477	8.60
25	A"	1341	1296	0.00
26	A"	1283	1240	0.01
27	A"	1144	1106	0.03
28	A"	898	868	0.95
29	A"	758	733	1.93
30	A"	647	625	88.85
31	A"	239	231	2.33
32	A"	215	208	0.30
33	A"	90	87	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.727	0.102	0.000
C2	1.492	0.433	0.000
C3	0.000	0.682	0.000
C4	-0.826	-0.661	0.000
C5	-2.371	-0.385	0.000
H6	3.776	-0.139	0.000
H7	-0.273	1.282	0.897
H8	-0.273	1.282	-0.897
H9	-0.543	-1.256	0.896
H10	-0.543	-1.256	-0.896
H11	-2.944	-1.337	0.000
H12	-2.667	0.197	0.900
H13	-2.667	0.197	-0.900

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2786	2.7883	3.6345	5.1218	1.0758	3.3464	3.3464	3.6524	3.6524	5.8509	5.4698	5.4698
C2	1.2786		1.5130	2.5636	3.9492	2.3540	2.1543	2.1543	2.7924	2.7924	4.7762	4.2621	4.2621
C3	2.7883	1.5130		1.5769	2.6002	3.8640	1.1129	1.1129	2.2033	2.2033	3.5696	2.8563	2.8563
C4	3.6345	2.5636	1.5769		1.5695	4.6314	2.2102	2.2102	1.1123	1.1123	2.2229	2.2216	2.2216
C5	5.1218	3.9492	2.6002	1.5695		6.1519	2.8258	2.8258	2.2149	2.2149	1.1108	1.1122	1.1122
H6	1.0758	2.3540	3.8640	4.6314	6.1519		4.3836	4.3836	4.5496	4.5496	6.8255	6.5140	6.5140
H7	3.3464	2.1543	1.1129	2.2102	2.8258	4.3836		1.7936	2.5526	3.1191	3.8464	2.6282	3.1838
H8	3.3464	2.1543	1.1129	2.2102	2.8258	4.3836	1.7936		3.1191	2.5526	3.8464	3.1838	2.6282
H9	3.6524	2.7924	2.2033	1.1123	2.2149	4.5496	2.5526	3.1191		1.7913	2.5641	2.5742	3.1388
H10	3.6524	2.7924	2.2033	1.1123	2.2149	4.5496	3.1191	2.5526	1.7913		2.5641	3.1388	2.5742
H11	5.8509	4.7762	3.5696	2.2229	1.1108	6.8255	3.8464	3.8464	2.5641	2.5641		1.8002	1.8002
H12	5.4698	4.2621	2.8563	2.2216	1.1122	6.5140	2.6282	3.1838	2.5742	3.1388	1.8002		1.8006
H13	5.4698	4.2621	2.8563	2.2216	1.1122	6.5140	3.1838	2.6282	3.1388	2.5742	1.8002	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	174.479	C2	C1	H6	177.952
C2	C3	C4	112.118	C2	C3	H7	109.313
C2	C3	H8	109.313	C3	C4	C5	111.466
C3	C4	H9	108.809	C3	C4	H10	108.809
C4	C3	H7	109.300	C4	C3	H8	109.300
C4	C5	H11	110.900	C4	C5	H12	110.722
C4	C5	H13	110.722	C5	C4	H9	110.191
C5	C4	H10	110.191	H7	C3	H8	107.381
H9	C4	H10	107.264	H11	C5	H12	108.150
H11	C5	H13	108.150	H12	C5	H13	108.090

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

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

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