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	hartrees
Energy at 0K	-194.712208
Energy at 298.15K	-194.719308
HF Energy	-193.953632
Nuclear repulsion energy	152.542070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3350	53.57
2	A'	3125	3014	33.78
3	A'	3058	2949	28.14
4	A'	3044	2936	17.77
5	A'	3038	2930	19.76
6	A'	2202	2124	4.06
7	A'	1502	1449	4.90
8	A'	1487	1435	0.53
9	A'	1473	1421	1.75
10	A'	1413	1363	0.96
11	A'	1391	1342	1.21
12	A'	1299	1253	7.55
13	A'	1122	1082	0.80
14	A'	1074	1036	0.22
15	A'	977	943	1.89
16	A'	883	852	2.52
17	A'	618	596	46.42
18	A'	490	473	3.45
19	A'	334	322	1.16
20	A'	149	144	0.42
21	A"	3120	3009	62.05
22	A"	3100	2990	0.88
23	A"	3081	2972	1.66
24	A"	1493	1440	5.88
25	A"	1322	1275	0.07
26	A"	1259	1214	0.00
27	A"	1124	1084	0.21
28	A"	870	839	0.95
29	A"	741	715	0.58
30	A"	598	577	47.76
31	A"	305	295	4.25
32	A"	240	231	0.05
33	A"	97	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.663	0.184	0.000
C2	1.462	0.417	0.000
C3	0.000	0.647	0.000
C4	-0.807	-0.669	0.000
C5	-2.320	-0.406	0.000
H6	3.722	-0.004	0.000
H7	-0.269	1.249	0.887
H8	-0.269	1.249	-0.887
H9	-0.523	-1.263	0.886
H10	-0.523	-1.263	-0.886
H11	-2.888	-1.351	0.000
H12	-2.622	0.171	0.893
H13	-2.622	0.171	-0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2232	2.7031	3.5730	5.0179	1.0750	3.2430	3.2430	3.6094	3.6094	5.7596	5.3596	5.3596
C2	1.2232		1.4804	2.5154	3.8709	2.2981	2.1155	2.1155	2.7473	2.7473	4.6961	4.1876	4.1876
C3	2.7031	1.4804		1.5434	2.5477	3.7781	1.1051	1.1051	2.1693	2.1693	3.5120	2.8101	2.8101
C4	3.5730	2.5154	1.5434		1.5360	4.5767	2.1801	2.1801	1.1040	1.1040	2.1905	2.1897	2.1897
C5	5.0179	3.8709	2.5477	1.5360		6.0549	2.7807	2.7807	2.1794	2.1794	1.1028	1.1045	1.1045
H6	1.0750	2.2981	3.7781	4.5767	6.0549		4.2754	4.2754	4.5148	4.5148	6.7456	6.4080	6.4080
H7	3.2430	2.1155	1.1051	2.1801	2.7807	4.2754		1.7743	2.5242	3.0849	3.7957	2.5881	3.1411
H8	3.2430	2.1155	1.1051	2.1801	2.7807	4.2754	1.7743		3.0849	2.5242	3.7957	3.1411	2.5881
H9	3.6094	2.7473	2.1693	1.1040	2.1794	4.5148	2.5242	3.0849		1.7725	2.5276	2.5414	3.1022
H10	3.6094	2.7473	2.1693	1.1040	2.1794	4.5148	3.0849	2.5242	1.7725		2.5276	3.1022	2.5414
H11	5.7596	4.6961	3.5120	2.1905	1.1028	6.7456	3.7957	3.7957	2.5276	2.5276		1.7841	1.7841
H12	5.3596	4.1876	2.8101	2.1897	1.1045	6.4080	2.5881	3.1411	2.5414	3.1022	1.7841		1.7854
H13	5.3596	4.1876	2.8101	2.1897	1.1045	6.4080	3.1411	2.5881	3.1022	2.5414	1.7841	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.944	C2	C1	H6	179.077
C2	C3	C4	112.572	C2	C3	H7	108.954
C2	C3	H8	108.954	C3	C4	C5	111.657
C3	C4	H9	108.924	C3	C4	H10	108.924
C4	C3	H7	109.696	C4	C3	H8	109.696
C4	C5	H11	111.158	C4	C5	H12	110.994
C4	C5	H13	110.994	C5	C4	H9	110.208
C5	C4	H10	110.208	H7	C3	H8	106.797
H9	C4	H10	106.784	H11	C5	H12	107.849
H11	C5	H13	107.849	H12	C5	H13	107.847

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

using model chemistry: CCD/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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