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	hartrees
Energy at 0K	-194.321182
Energy at 298.15K	-194.328032
HF Energy	-193.855645
Nuclear repulsion energy	151.952779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3309	38.85
2	A'	3143	2986	35.73
3	A'	3066	2913	29.48
4	A'	3054	2902	26.98
5	A'	3038	2887	16.47
6	A'	2114	2009	0.04
7	A'	1581	1502	5.63
8	A'	1569	1490	1.20
9	A'	1557	1479	0.75
10	A'	1485	1411	3.27
11	A'	1432	1360	1.13
12	A'	1365	1297	3.45
13	A'	1150	1092	2.95
14	A'	1076	1022	0.03
15	A'	973	924	3.08
16	A'	890	845	3.82
17	A'	563	535	60.48
18	A'	462	439	1.81
19	A'	322	306	0.05
20	A'	119	113	0.06
21	A"	3140	2983	63.35
22	A"	3111	2956	10.30
23	A"	3075	2922	8.62
24	A"	1573	1494	7.20
25	A"	1366	1298	0.01
26	A"	1315	1250	0.09
27	A"	1171	1112	0.03
28	A"	919	873	0.91
29	A"	769	731	1.33
30	A"	542	515	64.80
31	A"	242	230	0.00
32	A"	227	216	0.01
33	A"	89	84	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.679	0.204	0.000
C2	1.467	0.439	0.000
C3	0.000	0.650	0.000
C4	-0.807	-0.678	0.000
C5	-2.332	-0.430	0.000
H6	3.734	0.031	0.000
H7	-0.291	1.244	0.883
H8	-0.291	1.244	-0.883
H9	-0.521	-1.268	0.884
H10	-0.521	-1.268	-0.884
H11	-2.884	-1.379	0.000
H12	-2.635	0.141	0.890
H13	-2.635	0.141	-0.890

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2344	2.7160	3.5964	5.0506	1.0694	3.2681	3.2681	3.6320	3.6320	5.7843	5.3886	5.3886
C2	1.2344		1.4824	2.5342	3.8969	2.3035	2.1256	2.1256	2.7659	2.7659	4.7161	4.2084	4.2084
C3	2.7160	1.4824		1.5545	2.5695	3.7854	1.1028	1.1028	2.1757	2.1757	3.5266	2.8277	2.8277
C4	3.5964	2.5342	1.5545		1.5444	4.5966	2.1770	2.1770	1.1005	1.1005	2.1920	2.1916	2.1916
C5	5.0506	3.8969	2.5695	1.5444		6.0833	2.7828	2.7828	2.1821	2.1821	1.0986	1.0998	1.0998
H6	1.0694	2.3035	3.7854	4.5966	6.0833		4.2957	4.2957	4.5363	4.5363	6.7671	6.4322	6.4322
H7	3.2681	2.1256	1.1028	2.1770	2.7828	4.2957		1.7657	2.5225	3.0796	3.7926	2.5908	3.1394
H8	3.2681	2.1256	1.1028	2.1770	2.7828	4.2957	1.7657		3.0796	2.5225	3.7926	3.1394	2.5908
H9	3.6320	2.7659	2.1757	1.1005	2.1821	4.5363	2.5225	3.0796		1.7674	2.5253	2.5403	3.0983
H10	3.6320	2.7659	2.1757	1.1005	2.1821	4.5363	3.0796	2.5225	1.7674		2.5253	3.0983	2.5403
H11	5.7843	4.7161	3.5266	2.1920	1.0986	6.7671	3.7926	3.7926	2.5253	2.5253		1.7786	1.7786
H12	5.3886	4.2084	2.8277	2.1916	1.0998	6.4322	2.5908	3.1394	2.5403	3.0983	1.7786		1.7801
H13	5.3886	4.2084	2.8277	2.1916	1.0998	6.4322	3.1394	2.5908	3.0983	2.5403	1.7786	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.227	C2	C1	H6	178.375
C2	C3	C4	113.097	C2	C3	H7	109.738
C2	C3	H8	109.738	C3	C4	C5	112.031
C3	C4	H9	108.862	C3	C4	H10	108.862
C4	C3	H7	108.835	C4	C3	H8	108.835
C4	C5	H11	110.948	C4	C5	H12	110.843
C4	C5	H13	110.843	C5	C4	H9	110.049
C5	C4	H10	110.049	H7	C3	H8	106.370
H9	C4	H10	106.838	H11	C5	H12	108.013
H11	C5	H13	108.013	H12	C5	H13	108.061

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

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