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	hartrees
Energy at 0K	-194.633627
Energy at 298.15K	-194.640799
HF Energy	-193.945661
Nuclear repulsion energy	152.728754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3333	60.68
2	A'	3181	3030	24.05
3	A'	3095	2948	23.93
4	A'	3079	2933	30.69
5	A'	3076	2929	7.72
6	A'	2135	2033	0.80
7	A'	1504	1433	4.75
8	A'	1489	1418	0.44
9	A'	1471	1401	1.56
10	A'	1414	1347	0.86
11	A'	1387	1321	1.70
12	A'	1295	1233	9.09
13	A'	1126	1073	0.92
14	A'	1087	1036	0.20
15	A'	989	942	1.61
16	A'	892	849	2.67
17	A'	614	585	39.32
18	A'	494	471	2.67
19	A'	340	324	0.76
20	A'	152	145	0.30
21	A"	3176	3026	42.51
22	A"	3151	3001	8.14
23	A"	3126	2977	2.63
24	A"	1497	1426	7.00
25	A"	1325	1262	0.00
26	A"	1261	1201	0.03
27	A"	1125	1072	0.01
28	A"	873	832	0.88
29	A"	750	714	1.48
30	A"	611	582	38.20
31	A"	331	315	4.07
32	A"	253	241	0.08
33	A"	102	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.666	0.195	0.000
C2	1.453	0.412	0.000
C3	0.000	0.642	0.000
C4	-0.808	-0.668	0.000
C5	-2.315	-0.407	0.000
H6	3.725	0.006	0.000
H7	-0.273	1.244	0.886
H8	-0.273	1.244	-0.886
H9	-0.522	-1.263	0.885
H10	-0.522	-1.263	-0.885
H11	-2.884	-1.351	0.000
H12	-2.616	0.170	0.891
H13	-2.616	0.170	-0.891

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2325	2.7034	3.5794	5.0172	1.0754	3.2441	3.2441	3.6155	3.6155	5.7614	5.3566	5.3566
C2	1.2325		1.4711	2.5055	3.8558	2.3079	2.1109	2.1109	2.7366	2.7366	4.6816	4.1722	4.1722
C3	2.7034	1.4711		1.5386	2.5413	3.7788	1.1054	1.1054	2.1640	2.1640	3.5053	2.8033	2.8033
C4	3.5794	2.5055	1.5386		1.5294	4.5826	2.1741	2.1741	1.1044	1.1044	2.1857	2.1828	2.1828
C5	5.0172	3.8558	2.5413	1.5294		6.0539	2.7714	2.7714	2.1749	2.1749	1.1021	1.1035	1.1035
H6	1.0754	2.3079	3.7788	4.5826	6.0539		4.2778	4.2778	4.5201	4.5201	6.7469	6.4051	6.4051
H7	3.2441	2.1109	1.1054	2.1741	2.7714	4.2778		1.7713	2.5193	3.0796	3.7864	2.5774	3.1306
H8	3.2441	2.1109	1.1054	2.1741	2.7714	4.2778	1.7713		3.0796	2.5193	3.7864	3.1306	2.5774
H9	3.6155	2.7366	2.1640	1.1044	2.1749	4.5201	2.5193	3.0796		1.7709	2.5242	2.5369	3.0972
H10	3.6155	2.7366	2.1640	1.1044	2.1749	4.5201	3.0796	2.5193	1.7709		2.5242	3.0972	2.5369
H11	5.7614	4.6816	3.5053	2.1857	1.1021	6.7469	3.7864	3.7864	2.5242	2.5242		1.7829	1.7829
H12	5.3566	4.1722	2.8033	2.1828	1.1035	6.4051	2.5774	3.1306	2.5369	3.0972	1.7829		1.7825
H13	5.3566	4.1722	2.8033	2.1828	1.1035	6.4051	3.1306	2.5774	3.0972	2.5369	1.7829	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.821	C2	C1	H6	179.921
C2	C3	C4	112.689	C2	C3	H7	109.203
C2	C3	H8	109.203	C3	C4	C5	111.855
C3	C4	H9	108.818	C3	C4	H10	108.818
C4	C3	H7	109.535	C4	C3	H8	109.535
C4	C5	H11	111.285	C4	C5	H12	110.965
C4	C5	H13	110.965	C5	C4	H9	110.295
C5	C4	H10	110.295	H7	C3	H8	106.483
H9	C4	H10	106.602	H11	C5	H12	107.870
H11	C5	H13	107.870	H12	C5	H13	107.732

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

using model chemistry: MP2/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/cc-pVDZ

States and conformations

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