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	hartrees
Energy at 0K	-194.673182
Energy at 298.15K	-194.680283
HF Energy	-193.950272
Nuclear repulsion energy	153.785237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3318	55.81
2	A'	3215	3020	28.40
3	A'	3132	2941	28.21
4	A'	3115	2926	29.78
5	A'	3111	2922	9.05
6	A'	2155	2024	2.96
7	A'	1552	1458	6.47
8	A'	1539	1445	0.81
9	A'	1522	1429	1.53
10	A'	1458	1369	2.76
11	A'	1424	1337	1.19
12	A'	1332	1251	5.89
13	A'	1145	1076	1.45
14	A'	1093	1027	0.23
15	A'	991	931	1.96
16	A'	904	849	3.04
17	A'	587	551	65.90
18	A'	489	459	0.76
19	A'	344	323	0.86
20	A'	151	142	0.30
21	A"	3212	3017	48.82
22	A"	3187	2993	6.27
23	A"	3160	2968	2.66
24	A"	1546	1452	8.36
25	A"	1350	1268	0.02
26	A"	1288	1210	0.13
27	A"	1147	1077	0.04
28	A"	895	840	0.96
29	A"	759	713	0.53
30	A"	576	541	65.62
31	A"	306	288	2.66
32	A"	244	229	0.07
33	A"	98	92	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.651	0.208	0.000
C2	1.446	0.413	0.000
C3	0.000	0.637	0.000
C4	-0.801	-0.668	0.000
C5	-2.303	-0.414	0.000
H6	3.699	0.032	0.000
H7	-0.271	1.230	0.876
H8	-0.271	1.230	-0.876
H9	-0.520	-1.254	0.876
H10	-0.520	-1.254	-0.876
H11	-2.860	-1.350	0.000
H12	-2.602	0.153	0.881
H13	-2.602	0.153	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2222	2.6851	3.5616	4.9930	1.0628	3.2171	3.2171	3.6000	3.6000	5.7265	5.3263	5.3263
C2	1.2222		1.4629	2.4938	3.8392	2.2850	2.0937	2.0937	2.7224	2.7224	4.6525	4.1506	4.1506
C3	2.6851	1.4629		1.5318	2.5319	3.7479	1.0923	1.0923	2.1482	2.1482	3.4823	2.7895	2.7895
C4	3.5616	2.4938	1.5318		1.5234	4.5542	2.1571	2.1571	1.0907	1.0907	2.1683	2.1666	2.1666
C5	4.9930	3.8392	2.5319	1.5234		6.0186	2.7568	2.7568	2.1572	2.1572	1.0887	1.0899	1.0899
H6	1.0628	2.2850	3.7479	4.5542	6.0186		4.2385	4.2385	4.4965	4.4965	6.7024	6.3631	6.3631
H7	3.2171	2.0937	1.0923	2.1571	2.7568	4.2385		1.7526	2.4967	3.0502	3.7582	2.5674	3.1114
H8	3.2171	2.0937	1.0923	2.1571	2.7568	4.2385	1.7526		3.0502	2.4967	3.7582	3.1114	2.5674
H9	3.6000	2.7224	2.1482	1.0907	2.1572	4.4965	2.4967	3.0502		1.7517	2.5002	2.5130	3.0665
H10	3.6000	2.7224	2.1482	1.0907	2.1572	4.4965	3.0502	2.4967	1.7517		2.5002	3.0665	2.5130
H11	5.7265	4.6525	3.4823	2.1683	1.0887	6.7024	3.7582	3.7582	2.5002	2.5002		1.7614	1.7614
H12	5.3263	4.1506	2.7895	2.1666	1.0899	6.3631	2.5674	3.1114	2.5130	3.0665	1.7614		1.7628
H13	5.3263	4.1506	2.7895	2.1666	1.0899	6.3631	3.1114	2.5674	3.0665	2.5130	1.7614	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.164	C2	C1	H6	179.926
C2	C3	C4	112.737	C2	C3	H7	109.183
C2	C3	H8	109.183	C3	C4	C5	111.933
C3	C4	H9	108.836	C3	C4	H10	108.836
C4	C3	H7	109.433	C4	C3	H8	109.433
C4	C5	H11	111.124	C4	C5	H12	110.916
C4	C5	H13	110.916	C5	C4	H9	110.121
C5	C4	H10	110.121	H7	C3	H8	106.690
H9	C4	H10	106.846	H11	C5	H12	107.900
H11	C5	H13	107.900	H12	C5	H13	107.945

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

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

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/6-31+G**

States and conformations

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