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	hartrees
Energy at 0K	-194.743304
Energy at 298.15K	-194.750436
HF Energy	-193.957071
Nuclear repulsion energy	154.023318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3347	66.51
2	A'	3200	3023	17.87
3	A'	3119	2946	19.70
4	A'	3103	2931	15.17
5	A'	3094	2923	8.24
6	A'	2165	2045	0.54
7	A'	1537	1451	4.71
8	A'	1521	1436	0.66
9	A'	1500	1417	1.39
10	A'	1432	1353	1.97
11	A'	1395	1317	1.27
12	A'	1310	1237	6.03
13	A'	1131	1068	2.09
14	A'	1083	1023	0.19
15	A'	988	933	1.50
16	A'	895	845	3.17
17	A'	597	564	43.53
18	A'	496	468	1.27
19	A'	340	321	0.36
20	A'	152	143	0.20
21	A"	3197	3020	30.50
22	A"	3172	2996	4.20
23	A"	3142	2967	2.47
24	A"	1530	1445	6.76
25	A"	1340	1265	0.00
26	A"	1275	1204	0.01
27	A"	1135	1072	0.02
28	A"	880	831	1.04
29	A"	751	709	1.89
30	A"	582	550	44.07
31	A"	324	306	1.81
32	A"	250	236	0.02
33	A"	100	95	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.634	0.195	0.000
C2	1.440	0.424	0.000
C3	0.000	0.647	0.000
C4	-0.791	-0.668	0.000
C5	-2.295	-0.419	0.000
H6	3.679	0.011	0.000
H7	-0.279	1.240	0.877
H8	-0.279	1.240	-0.877
H9	-0.502	-1.253	0.876
H10	-0.502	-1.253	-0.876
H11	-2.852	-1.357	0.000
H12	-2.598	0.149	0.882
H13	-2.598	0.149	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2151	2.6723	3.5316	4.9673	1.0610	3.2161	3.2161	3.5638	3.5638	5.7010	5.3057	5.3057
C2	1.2151		1.4577	2.4838	3.8297	2.2760	2.0954	2.0954	2.7117	2.7117	4.6470	4.1425	4.1425
C3	2.6723	1.4577		1.5344	2.5309	3.7333	1.0946	1.0946	2.1519	2.1519	3.4856	2.7882	2.7882
C4	3.5316	2.4838	1.5344		1.5251	4.5206	2.1615	2.1615	1.0926	1.0926	2.1733	2.1706	2.1706
C5	4.9673	3.8297	2.5309	1.5251		5.9895	2.7548	2.7548	2.1631	2.1631	1.0908	1.0920	1.0920
H6	1.0610	2.2760	3.7333	4.5206	5.9895		4.2356	4.2356	4.4548	4.4548	6.6722	6.3396	6.3396
H7	3.2161	2.0954	1.0946	2.1615	2.7548	4.2356		1.7535	2.5033	3.0562	3.7598	2.5630	3.1084
H8	3.2161	2.0954	1.0946	2.1615	2.7548	4.2356	1.7535		3.0562	2.5033	3.7598	3.1084	2.5630
H9	3.5638	2.7117	2.1519	1.0926	2.1631	4.4548	2.5033	3.0562		1.7530	2.5098	2.5215	3.0741
H10	3.5638	2.7117	2.1519	1.0926	2.1631	4.4548	3.0562	2.5033	1.7530		2.5098	3.0741	2.5215
H11	5.7010	4.6470	3.4856	2.1733	1.0908	6.6722	3.7598	3.7598	2.5098	2.5098		1.7641	1.7641
H12	5.3057	4.1425	2.7882	2.1706	1.0920	6.3396	2.5630	3.1084	2.5215	3.0741	1.7641		1.7641
H13	5.3057	4.1425	2.7882	2.1706	1.0920	6.3396	3.1084	2.5630	3.0741	2.5215	1.7641	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.975	C2	C1	H6	179.162
C2	C3	C4	112.203	C2	C3	H7	109.548
C2	C3	H8	109.548	C3	C4	C5	111.627
C3	C4	H9	108.839	C3	C4	H10	108.839
C4	C3	H7	109.466	C4	C3	H8	109.466
C4	C5	H11	111.276	C4	C5	H12	110.988
C4	C5	H13	110.988	C5	C4	H9	110.356
C5	C4	H10	110.356	H7	C3	H8	106.442
H9	C4	H10	106.681	H11	C5	H12	107.841
H11	C5	H13	107.841	H12	C5	H13	107.752

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

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

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