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	hartrees
Energy at 0K	-194.912191
Energy at 298.15K	-194.919482
HF Energy	-194.003387
Nuclear repulsion energy	154.767637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3330	62.16
2	A'	3169	3009	23.16
3	A'	3107	2950	23.02
4	A'	3088	2932	18.60
5	A'	3079	2924	10.22
6	A'	2157	2048	3.16
7	A'	1533	1455	6.68
8	A'	1517	1440	0.84
9	A'	1494	1419	1.93
10	A'	1426	1354	2.83
11	A'	1396	1325	1.18
12	A'	1312	1245	4.54
13	A'	1135	1077	1.70
14	A'	1088	1033	0.26
15	A'	993	942	1.52
16	A'	898	852	2.84
17	A'	650	617	42.56
18	A'	507	482	5.50
19	A'	343	326	1.14
20	A'	155	147	0.36
21	A"	3162	3002	39.31
22	A"	3138	2979	3.22
23	A"	3110	2952	1.82
24	A"	1528	1451	7.80
25	A"	1344	1276	0.01
26	A"	1276	1212	0.04
27	A"	1136	1078	0.00
28	A"	882	837	0.80
29	A"	755	717	1.62
30	A"	651	618	43.04
31	A"	348	331	6.45
32	A"	259	246	0.04
33	A"	104	99	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.627	0.202	0.000
C2	1.436	0.416	0.000
C3	0.000	0.635	0.000
C4	-0.792	-0.667	0.000
C5	-2.286	-0.410	0.000
H6	3.667	0.018	0.000
H7	-0.274	1.225	0.873
H8	-0.274	1.225	-0.873
H9	-0.509	-1.250	0.872
H10	-0.509	-1.250	-0.872
H11	-2.847	-1.338	0.000
H12	-2.580	0.159	0.878
H13	-2.580	0.159	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2107	2.6627	3.5288	4.9515	1.0561	3.1979	3.1979	3.5650	3.5650	5.6875	5.2811	5.2811
C2	1.2107		1.4523	2.4775	3.8122	2.2668	2.0832	2.0832	2.7053	2.7053	4.6283	4.1186	4.1186
C3	2.6627	1.4523		1.5244	2.5135	3.7188	1.0887	1.0887	2.1384	2.1384	3.4642	2.7666	2.7666
C4	3.5288	2.4775	1.5244		1.5156	4.5120	2.1473	2.1473	1.0863	1.0863	2.1616	2.1561	2.1561
C5	4.9515	3.8122	2.5135	1.5156		5.9686	2.7353	2.7353	2.1501	2.1501	1.0848	1.0865	1.0865
H6	1.0561	2.2668	3.7188	4.5120	5.9686		4.2136	4.2136	4.4509	4.4509	6.6542	6.3103	6.3103
H7	3.1979	2.0832	1.0887	2.1473	2.7353	4.2136		1.7459	2.4861	3.0372	3.7352	2.5403	3.0851
H8	3.1979	2.0832	1.0887	2.1473	2.7353	4.2136	1.7459		3.0372	2.4861	3.7352	3.0851	2.5403
H9	3.5650	2.7053	2.1384	1.0863	2.1501	4.4509	2.4861	3.0372		1.7437	2.4970	2.5048	3.0553
H10	3.5650	2.7053	2.1384	1.0863	2.1501	4.4509	3.0372	2.4861	1.7437		2.4970	3.0553	2.5048
H11	5.6875	4.6283	3.4642	2.1616	1.0848	6.6542	3.7352	3.7352	2.4970	2.4970		1.7559	1.7559
H12	5.2811	4.1186	2.7666	2.1561	1.0865	6.3103	2.5403	3.0851	2.5048	3.0553	1.7559		1.7554
H13	5.2811	4.1186	2.7666	2.1561	1.0865	6.3103	3.0851	2.5403	3.0553	2.5048	1.7559	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.517	C2	C1	H6	179.928
C2	C3	C4	112.651	C2	C3	H7	109.309
C2	C3	H8	109.309	C3	C4	C5	111.542
C3	C4	H9	108.832	C3	C4	H10	108.832
C4	C3	H7	109.387	C4	C3	H8	109.387
C4	C5	H11	111.384	C4	C5	H12	110.834
C4	C5	H13	110.834	C5	C4	H9	110.370
C5	C4	H10	110.370	H7	C3	H8	106.615
H9	C4	H10	106.757	H11	C5	H12	107.935
H11	C5	H13	107.935	H12	C5	H13	107.774

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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