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	hartrees
Energy at 0K	-194.679409
Energy at 298.15K	-194.686451
HF Energy	-193.952504
Nuclear repulsion energy	152.899328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3386	58.15
2	A'	3161	3063	27.15
3	A'	3080	2985	25.67
4	A'	3062	2967	28.30
5	A'	3059	2965	7.72
6	A'	2116	2051	4.50
7	A'	1497	1451	5.82
8	A'	1483	1437	0.50
9	A'	1462	1417	1.95
10	A'	1397	1354	1.79
11	A'	1369	1327	0.96
12	A'	1283	1244	6.37
13	A'	1117	1083	1.29
14	A'	1076	1043	0.25
15	A'	981	951	1.83
16	A'	883	856	2.76
17	A'	597	579	48.98
18	A'	485	470	1.84
19	A'	331	321	1.00
20	A'	145	140	0.39
21	A"	3155	3058	47.29
22	A"	3133	3036	2.99
23	A"	3107	3012	2.04
24	A"	1491	1446	6.95
25	A"	1316	1276	0.07
26	A"	1251	1212	0.01
27	A"	1116	1081	0.12
28	A"	865	839	1.08
29	A"	741	718	0.84
30	A"	576	558	49.38
31	A"	292	283	3.26
32	A"	244	236	0.09
33	A"	98	95	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.659	0.163	0.000
C2	1.451	0.415	0.000
C3	0.000	0.650	0.000
C4	-0.804	-0.663	0.000
C5	-2.311	-0.395	0.000
H6	3.713	-0.036	0.000
H7	-0.271	1.249	0.886
H8	-0.271	1.249	-0.886
H9	-0.520	-1.254	0.885
H10	-0.520	-1.254	-0.885
H11	-2.883	-1.335	0.000
H12	-2.608	0.181	0.890
H13	-2.608	0.181	-0.890

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2338	2.7031	3.5601	5.0014	1.0728	3.2479	3.2479	3.5907	3.5907	5.7409	5.3420	5.3420
C2	1.2338		1.4700	2.4999	3.8489	2.3065	2.1084	2.1084	2.7302	2.7302	4.6745	4.1627	4.1627
C3	2.7031	1.4700		1.5391	2.5366	3.7759	1.1032	1.1032	2.1626	2.1626	3.5002	2.7957	2.7957
C4	3.5601	2.4999	1.5391		1.5305	4.5606	2.1732	2.1732	1.1016	1.1016	2.1849	2.1815	2.1815
C5	5.0014	3.8489	2.5366	1.5305		6.0351	2.7660	2.7660	2.1748	2.1748	1.1000	1.1015	1.1015
H6	1.0728	2.3065	3.7759	4.5606	6.0351		4.2789	4.2789	4.4924	4.4924	6.7229	6.3875	6.3875
H7	3.2479	2.1084	1.1032	2.1732	2.7660	4.2789		1.7715	2.5152	3.0758	3.7795	2.5697	3.1238
H8	3.2479	2.1084	1.1032	2.1732	2.7660	4.2789	1.7715		3.0758	2.5152	3.7795	3.1238	2.5697
H9	3.5907	2.7302	2.1626	1.1016	2.1748	4.4924	2.5152	3.0758		1.7694	2.5249	2.5341	3.0940
H10	3.5907	2.7302	2.1626	1.1016	2.1748	4.4924	3.0758	2.5152	1.7694		2.5249	3.0940	2.5341
H11	5.7409	4.6745	3.5002	2.1849	1.1000	6.7229	3.7795	3.7795	2.5249	2.5249		1.7795	1.7795
H12	5.3420	4.1627	2.7957	2.1815	1.1015	6.3875	2.5697	3.1238	2.5341	3.0940	1.7795		1.7809
H13	5.3420	4.1627	2.7957	2.1815	1.1015	6.3875	3.1238	2.5697	3.0940	2.5341	1.7795	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.352	C2	C1	H6	178.865
C2	C3	C4	112.333	C2	C3	H7	109.213
C2	C3	H8	109.213	C3	C4	C5	111.448
C3	C4	H9	108.828	C3	C4	H10	108.828
C4	C3	H7	109.557	C4	C3	H8	109.557
C4	C5	H11	111.268	C4	C5	H12	110.908
C4	C5	H13	110.908	C5	C4	H9	110.373
C5	C4	H10	110.373	H7	C3	H8	106.813
H9	C4	H10	106.862	H11	C5	H12	107.866
H11	C5	H13	107.866	H12	C5	H13	107.880

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

using model chemistry: MP2=FULL/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: MP2=FULL/aug-cc-pVDZ

States and conformations

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