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	hartrees
Energy at 0K	-194.364416
Energy at 298.15K	-194.371356
HF Energy	-193.855494
Nuclear repulsion energy	151.603877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3308	35.68
2	A'	3080	2968	40.48
3	A'	3012	2903	28.49
4	A'	3001	2892	32.90
5	A'	2989	2880	14.55
6	A'	2159	2080	0.19
7	A'	1560	1503	5.45
8	A'	1547	1491	1.32
9	A'	1538	1482	0.70
10	A'	1469	1416	3.08
11	A'	1421	1369	1.08
12	A'	1353	1303	3.08
13	A'	1136	1095	2.44
14	A'	1061	1023	0.00
15	A'	962	927	3.39
16	A'	879	847	3.57
17	A'	577	556	58.93
18	A'	468	451	0.57
19	A'	329	317	0.15
20	A'	133	128	0.16
21	A"	3075	2964	73.43
22	A"	3048	2937	7.58
23	A"	3017	2907	7.77
24	A"	1551	1494	6.73
25	A"	1350	1301	0.01
26	A"	1299	1252	0.08
27	A"	1158	1116	0.02
28	A"	908	875	0.74
29	A"	759	732	1.25
30	A"	565	544	61.12
31	A"	271	261	0.67
32	A"	231	223	0.02
33	A"	93	90	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.685	0.227	0.000
C2	1.474	0.433	0.000
C3	0.000	0.646	0.000
C4	-0.810	-0.685	0.000
C5	-2.338	-0.434	0.000
H6	3.744	0.056	0.000
H7	-0.288	1.243	0.886
H8	-0.288	1.243	-0.886
H9	-0.524	-1.278	0.887
H10	-0.524	-1.278	-0.887
H11	-2.894	-1.386	0.000
H12	-2.643	0.139	0.893
H13	-2.643	0.139	-0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2287	2.7174	3.6119	5.0666	1.0732	3.2643	3.2643	3.6535	3.6535	5.8076	5.4031	5.4031
C2	1.2287		1.4890	2.5428	3.9096	2.3019	2.1317	2.1317	2.7760	2.7760	4.7319	4.2230	4.2230
C3	2.7174	1.4890		1.5578	2.5758	3.7906	1.1065	1.1065	2.1823	2.1823	3.5365	2.8357	2.8357
C4	3.6119	2.5428	1.5578		1.5487	4.6145	2.1849	2.1849	1.1045	1.1045	2.1991	2.1991	2.1991
C5	5.0666	3.9096	2.5758	1.5487		6.1027	2.7932	2.7932	2.1886	2.1886	1.1027	1.1041	1.1041
H6	1.0732	2.3019	3.7906	4.6145	6.1027		4.2958	4.2958	4.5593	4.5593	6.7937	6.4503	6.4503
H7	3.2643	2.1317	1.1065	2.1849	2.7932	4.2958		1.7717	2.5322	3.0909	3.8068	2.6012	3.1514
H8	3.2643	2.1317	1.1065	2.1849	2.7932	4.2958	1.7717		3.0909	2.5322	3.8068	3.1514	2.6012
H9	3.6535	2.7760	2.1823	1.1045	2.1886	4.5593	2.5322	3.0909		1.7731	2.5328	2.5491	3.1090
H10	3.6535	2.7760	2.1823	1.1045	2.1886	4.5593	3.0909	2.5322	1.7731		2.5328	3.1090	2.5491
H11	5.8076	4.7319	3.5365	2.1991	1.1027	6.7937	3.8068	3.8068	2.5328	2.5328		1.7854	1.7854
H12	5.4031	4.2230	2.8357	2.1991	1.1041	6.4503	2.6012	3.1514	2.5491	3.1090	1.7854		1.7866
H13	5.4031	4.2230	2.8357	2.1991	1.1041	6.4503	3.1514	2.6012	3.1090	2.5491	1.7854	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.524	C2	C1	H6	179.454
C2	C3	C4	113.127	C2	C3	H7	109.551
C2	C3	H8	109.551	C3	C4	C5	112.022
C3	C4	H9	108.917	C3	C4	H10	108.917
C4	C3	H7	109.007	C4	C3	H8	109.007
C4	C5	H11	110.955	C4	C5	H12	110.874
C4	C5	H13	110.874	C5	C4	H9	110.028
C5	C4	H10	110.028	H7	C3	H8	106.371
H9	C4	H10	106.778	H11	C5	H12	108.003
H11	C5	H13	108.003	H12	C5	H13	108.006

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)