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	hartrees
Energy at 0K	-194.360275
Energy at 298.15K	-194.367245
HF Energy	-193.856014
Nuclear repulsion energy	151.734877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3304	33.21
2	A'	3092	2967	38.90
3	A'	3023	2901	28.52
4	A'	3012	2890	30.10
5	A'	2998	2877	15.33
6	A'	2182	2093	0.13
7	A'	1563	1500	5.89
8	A'	1550	1488	1.44
9	A'	1542	1479	0.69
10	A'	1473	1413	3.51
11	A'	1427	1369	1.02
12	A'	1357	1302	2.42
13	A'	1140	1094	2.37
14	A'	1068	1025	0.01
15	A'	969	930	3.00
16	A'	883	848	3.66
17	A'	588	565	59.40
18	A'	473	454	0.64
19	A'	330	317	0.22
20	A'	133	128	0.20
21	A"	3088	2963	69.60
22	A"	3060	2936	8.71
23	A"	3027	2904	8.24
24	A"	1553	1491	6.95
25	A"	1353	1298	0.01
26	A"	1302	1249	0.07
27	A"	1161	1114	0.02
28	A"	911	874	0.78
29	A"	760	730	1.25
30	A"	578	554	61.41
31	A"	273	262	0.94
32	A"	231	221	0.03
33	A"	93	89	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.680	0.226	0.000
C2	1.473	0.436	0.000
C3	0.000	0.647	0.000
C4	-0.808	-0.684	0.000
C5	-2.336	-0.437	0.000
H6	3.739	0.056	0.000
H7	-0.289	1.243	0.885
H8	-0.289	1.243	-0.885
H9	-0.521	-1.277	0.886
H10	-0.521	-1.277	-0.886
H11	-2.890	-1.390	0.000
H12	-2.642	0.135	0.893
H13	-2.642	0.135	-0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2257	2.7131	3.6054	5.0601	1.0727	3.2614	3.2614	3.6462	3.6462	5.7997	5.3973	5.3973
C2	1.2257		1.4877	2.5412	3.9076	2.2984	2.1307	2.1307	2.7742	2.7742	4.7292	4.2211	4.2211
C3	2.7131	1.4877		1.5570	2.5751	3.7859	1.1062	1.1062	2.1811	2.1811	3.5352	2.8351	2.8351
C4	3.6054	2.5412	1.5570		1.5479	4.6073	2.1837	2.1837	1.1041	1.1041	2.1979	2.1980	2.1980
C5	5.0601	3.9076	2.5751	1.5479		6.0954	2.7922	2.7922	2.1876	2.1876	1.1022	1.1037	1.1037
H6	1.0727	2.2984	3.7859	4.6073	6.0954		4.2924	4.2924	4.5512	4.5512	6.7848	6.4438	6.4438
H7	3.2614	2.1307	1.1062	2.1837	2.7922	4.2924		1.7709	2.5310	3.0894	3.8053	2.6004	3.1504
H8	3.2614	2.1307	1.1062	2.1837	2.7922	4.2924	1.7709		3.0894	2.5310	3.8053	3.1504	2.6004
H9	3.6462	2.7742	2.1811	1.1041	2.1876	4.5512	2.5310	3.0894		1.7724	2.5313	2.5479	3.1076
H10	3.6462	2.7742	2.1811	1.1041	2.1876	4.5512	3.0894	2.5310	1.7724		2.5313	3.1076	2.5479
H11	5.7997	4.7292	3.5352	2.1979	1.1022	6.7848	3.8053	3.8053	2.5313	2.5313		1.7848	1.7848
H12	5.3973	4.2211	2.8351	2.1980	1.1037	6.4438	2.6004	3.1504	2.5479	3.1076	1.7848		1.7860
H13	5.3973	4.2211	2.8351	2.1980	1.1037	6.4438	3.1504	2.6004	3.1076	2.5479	1.7848	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.269	C2	C1	H6	179.303
C2	C3	C4	113.137	C2	C3	H7	109.579
C2	C3	H8	109.579	C3	C4	C5	112.068
C3	C4	H9	108.907	C3	C4	H10	108.907
C4	C3	H7	108.987	C4	C3	H8	108.987
C4	C5	H11	110.943	C4	C5	H12	110.869
C4	C5	H13	110.869	C5	C4	H9	110.023
C5	C4	H10	110.023	H7	C3	H8	106.344
H9	C4	H10	106.760	H11	C5	H12	108.011
H11	C5	H13	108.011	H12	C5	H13	108.016

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

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