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	hartrees
Energy at 0K	-195.312790
Energy at 298.15K	-195.319931
HF Energy	-195.312790
Nuclear repulsion energy	153.598551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3384	58.86
2	A'	3107	2998	36.61
3	A'	3046	2939	27.44
4	A'	3030	2924	30.67
5	A'	3015	2910	15.74
6	A'	2221	2143	5.05
7	A'	1520	1467	2.73
8	A'	1504	1451	0.41
9	A'	1482	1430	1.19
10	A'	1418	1368	0.49
11	A'	1379	1330	1.18
12	A'	1300	1254	12.20
13	A'	1108	1069	1.38
14	A'	1047	1010	0.49
15	A'	969	935	1.08
16	A'	873	842	3.01
17	A'	633	611	44.50
18	A'	499	481	3.04
19	A'	334	322	0.59
20	A'	154	149	0.18
21	A"	3106	2997	65.16
22	A"	3080	2972	1.74
23	A"	3045	2939	7.06
24	A"	1512	1459	5.12
25	A"	1325	1278	0.00
26	A"	1260	1216	0.03
27	A"	1121	1082	0.00
28	A"	866	836	0.99
29	A"	736	711	1.28
30	A"	619	598	45.79
31	A"	343	331	3.13
32	A"	238	230	0.00
33	A"	99	95	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.629	0.224	0.000
C2	1.447	0.455	0.000
C3	0.000	0.647	0.000
C4	-0.786	-0.680	0.000
C5	-2.299	-0.452	0.000
H6	3.679	0.060	0.000
H7	-0.286	1.242	0.877
H8	-0.286	1.242	-0.877
H9	-0.491	-1.266	0.877
H10	-0.491	-1.266	-0.877
H11	-2.839	-1.404	0.000
H12	-2.615	0.112	0.886
H13	-2.615	0.112	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2052	2.6634	3.5333	4.9749	1.0624	3.2099	3.2099	3.5675	3.5675	5.7054	5.3203	5.3203
C2	1.2052		1.4594	2.5049	3.8543	2.2671	2.0951	2.0951	2.7361	2.7361	4.6713	4.1717	4.1717
C3	2.6634	1.4594		1.5428	2.5486	3.7257	1.0973	1.0973	2.1611	2.1611	3.5024	2.8128	2.8128
C4	3.5333	2.5049	1.5428		1.5302	4.5262	2.1708	2.1708	1.0951	1.0951	2.1764	2.1811	2.1811
C5	4.9749	3.8543	2.5486	1.5302		6.0003	2.7735	2.7735	2.1681	2.1681	1.0944	1.0965	1.0965
H6	1.0624	2.2671	3.7257	4.5262	6.0003		4.2292	4.2292	4.4629	4.4629	6.6801	6.3567	6.3567
H7	3.2099	2.0951	1.0973	2.1708	2.7735	4.2292		1.7542	2.5158	3.0669	3.7798	2.5892	3.1324
H8	3.2099	2.0951	1.0973	2.1708	2.7735	4.2292	1.7542		3.0669	2.5158	3.7798	3.1324	2.5892
H9	3.5675	2.7361	2.1611	1.0951	2.1681	4.4629	2.5158	3.0669		1.7539	2.5097	2.5317	3.0850
H10	3.5675	2.7361	2.1611	1.0951	2.1681	4.4629	3.0669	2.5158	1.7539		2.5097	3.0850	2.5317
H11	5.7054	4.6713	3.5024	2.1764	1.0944	6.6801	3.7798	3.7798	2.5097	2.5097		1.7700	1.7700
H12	5.3203	4.1717	2.8128	2.1811	1.0965	6.3567	2.5892	3.1324	2.5317	3.0850	1.7700		1.7717
H13	5.3203	4.1717	2.8128	2.1811	1.0965	6.3567	3.1324	2.5892	3.0850	2.5317	1.7700	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.509	C2	C1	H6	177.829
C2	C3	C4	113.069	C2	C3	H7	109.238
C2	C3	H8	109.238	C3	C4	C5	112.067
C3	C4	H9	108.841	C3	C4	H10	108.841
C4	C3	H7	109.464	C4	C3	H8	109.464
C4	C5	H11	110.952	C4	C5	H12	111.199
C4	C5	H13	111.199	C5	C4	H9	110.250
C5	C4	H10	110.250	H7	C3	H8	106.132
H9	C4	H10	106.415	H11	C5	H12	107.776
H11	C5	H13	107.776	H12	C5	H13	107.778

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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