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	hartrees
Energy at 0K	-194.716596
Energy at 298.15K	-194.723657
HF Energy	-193.997881
Nuclear repulsion energy	154.128158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3332	58.06
2	A'	3173	3008	28.24
3	A'	3100	2939	28.16
4	A'	3081	2920	20.09
5	A'	3079	2919	14.43
6	A'	2151	2039	2.40
7	A'	1529	1450	6.34
8	A'	1513	1434	0.82
9	A'	1501	1423	1.55
10	A'	1437	1362	2.23
11	A'	1412	1339	1.07
12	A'	1319	1250	5.32
13	A'	1136	1077	1.36
14	A'	1080	1023	0.31
15	A'	981	930	1.65
16	A'	897	850	2.85
17	A'	610	578	50.08
18	A'	496	471	2.98
19	A'	336	318	1.16
20	A'	141	134	0.38
21	A"	3171	3006	52.08
22	A"	3149	2985	2.17
23	A"	3124	2961	2.63
24	A"	1521	1442	7.40
25	A"	1340	1270	0.05
26	A"	1277	1210	0.05
27	A"	1138	1078	0.07
28	A"	891	845	1.02
29	A"	760	720	0.19
30	A"	593	562	53.98
31	A"	279	265	2.38
32	A"	235	223	0.24
33	A"	93	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.628	0.167	0.000
C2	1.443	0.433	0.000
C3	0.000	0.653	0.000
C4	-0.790	-0.659	0.000
C5	-2.294	-0.415	0.000
H6	3.672	-0.028	0.000
H7	-0.276	1.243	0.878
H8	-0.276	1.243	-0.878
H9	-0.502	-1.241	0.877
H10	-0.502	-1.241	-0.877
H11	-2.845	-1.356	0.000
H12	-2.596	0.150	0.883
H13	-2.596	0.150	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2147	2.6729	3.5170	4.9567	1.0618	3.2194	3.2194	3.5430	3.5430	5.6811	5.2985	5.2985
C2	1.2147		1.4598	2.4863	3.8324	2.2762	2.0934	2.0934	2.7126	2.7126	4.6464	4.1443	4.1443
C3	2.6729	1.4598		1.5317	2.5309	3.7348	1.0933	1.0933	2.1472	2.1472	3.4830	2.7879	2.7879
C4	3.5170	2.4863	1.5317		1.5231	4.5069	2.1571	2.1571	1.0915	1.0915	2.1695	2.1666	2.1666
C5	4.9567	3.8324	2.5309	1.5231		5.9787	2.7560	2.7560	2.1589	2.1589	1.0901	1.0913	1.0913
H6	1.0618	2.2762	3.7348	4.5069	5.9787		4.2396	4.2396	4.4347	4.4347	6.6508	6.3325	6.3325
H7	3.2194	2.0934	1.0933	2.1571	2.7560	4.2396		1.7561	2.4946	3.0502	3.7587	2.5647	3.1111
H8	3.2194	2.0934	1.0933	2.1571	2.7560	4.2396	1.7561		3.0502	2.4946	3.7587	3.1111	2.5647
H9	3.5430	2.7126	2.1472	1.0915	2.1589	4.4347	2.4946	3.0502		1.7541	2.5038	2.5138	3.0687
H10	3.5430	2.7126	2.1472	1.0915	2.1589	4.4347	3.0502	2.4946	1.7541		2.5038	3.0687	2.5138
H11	5.6811	4.6464	3.4830	2.1695	1.0901	6.6508	3.7587	3.7587	2.5038	2.5038		1.7639	1.7639
H12	5.2985	4.1443	2.7879	2.1666	1.0913	6.3325	2.5647	3.1111	2.5138	3.0687	1.7639		1.7660
H13	5.2985	4.1443	2.7879	2.1666	1.0913	6.3325	3.1111	2.5647	3.0687	2.5138	1.7639	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.996	C2	C1	H6	177.914
C2	C3	C4	112.403	C2	C3	H7	109.322
C2	C3	H8	109.322	C3	C4	C5	111.887
C3	C4	H9	108.712	C3	C4	H10	108.712
C4	C3	H7	109.387	C4	C3	H8	109.387
C4	C5	H11	111.160	C4	C5	H12	110.850
C4	C5	H13	110.850	C5	C4	H9	110.226
C5	C4	H10	110.226	H7	C3	H8	106.865
H9	C4	H10	106.932	H11	C5	H12	107.915
H11	C5	H13	107.915	H12	C5	H13	108.019

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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