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	hartrees
Energy at 0K	-194.662923
Energy at 298.15K	-194.670044
HF Energy	-193.944686
Nuclear repulsion energy	153.897896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3315	54.03
2	A'	3228	3016	26.37
3	A'	3143	2937	25.87
4	A'	3128	2923	21.80
5	A'	3118	2913	11.93
6	A'	2172	2030	0.23
7	A'	1568	1466	3.67
8	A'	1553	1451	0.55
9	A'	1534	1434	1.09
10	A'	1468	1371	1.27
11	A'	1433	1339	1.56
12	A'	1339	1251	7.60
13	A'	1151	1076	1.55
14	A'	1097	1025	0.13
15	A'	997	931	1.72
16	A'	908	848	2.85
17	A'	577	539	48.05
18	A'	486	454	0.59
19	A'	344	322	0.16
20	A'	151	141	0.09
21	A"	3225	3013	45.09
22	A"	3198	2988	9.25
23	A"	3168	2960	4.98
24	A"	1562	1459	6.20
25	A"	1366	1276	0.00
26	A"	1302	1217	0.12
27	A"	1158	1082	0.03
28	A"	900	841	0.72
29	A"	761	711	1.28
30	A"	565	528	48.38
31	A"	317	297	0.67
32	A"	251	235	0.01
33	A"	102	95	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.648	0.212	0.000
C2	1.445	0.414	0.000
C3	0.000	0.637	0.000
C4	-0.800	-0.668	0.000
C5	-2.302	-0.418	0.000
H6	3.695	0.037	0.000
H7	-0.275	1.231	0.875
H8	-0.275	1.231	-0.875
H9	-0.517	-1.254	0.874
H10	-0.517	-1.254	-0.874
H11	-2.856	-1.354	0.000
H12	-2.602	0.149	0.880
H13	-2.602	0.149	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2196	2.6818	3.5584	4.9895	1.0614	3.2161	3.2161	3.5961	3.5961	5.7224	5.3230	5.3230
C2	1.2196		1.4623	2.4924	3.8382	2.2810	2.0950	2.0950	2.7201	2.7201	4.6505	4.1498	4.1498
C3	2.6818	1.4623		1.5311	2.5321	3.7432	1.0920	1.0920	2.1472	2.1472	3.4818	2.7895	2.7895
C4	3.5584	2.4924	1.5311		1.5224	4.5496	2.1555	2.1555	1.0900	1.0900	2.1674	2.1651	2.1651
C5	4.9895	3.8382	2.5321	1.5224		6.0136	2.7554	2.7554	2.1561	2.1561	1.0879	1.0890	1.0890
H6	1.0614	2.2810	3.7432	4.5496	6.0136		4.2363	4.2363	4.4912	4.4912	6.6967	6.3584	6.3584
H7	3.2161	2.0950	1.0920	2.1555	2.7554	4.2363		1.7492	2.4969	3.0484	3.7563	2.5662	3.1088
H8	3.2161	2.0950	1.0920	2.1555	2.7554	4.2363	1.7492		3.0484	2.4969	3.7563	3.1088	2.5662
H9	3.5961	2.7201	2.1472	1.0900	2.1561	4.4912	2.4969	3.0484		1.7485	2.4990	2.5127	3.0646
H10	3.5961	2.7201	2.1472	1.0900	2.1561	4.4912	3.0484	2.4969	1.7485		2.4990	3.0646	2.5127
H11	5.7224	4.6505	3.4818	2.1674	1.0879	6.6967	3.7563	3.7563	2.4990	2.4990		1.7602	1.7602
H12	5.3230	4.1498	2.7895	2.1651	1.0890	6.3584	2.5662	3.1088	2.5127	3.0646	1.7602		1.7605
H13	5.3230	4.1498	2.7895	2.1651	1.0890	6.3584	3.1088	2.5662	3.0646	2.5127	1.7602	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.235	C2	C1	H6	179.967
C2	C3	C4	112.725	C2	C3	H7	109.356
C2	C3	H8	109.356	C3	C4	C5	112.045
C3	C4	H9	108.844	C3	C4	H10	108.844
C4	C3	H7	109.385	C4	C3	H8	109.385
C4	C5	H11	111.174	C4	C5	H12	110.920
C4	C5	H13	110.920	C5	C4	H9	110.146
C5	C4	H10	110.146	H7	C3	H8	106.439
H9	C4	H10	106.654	H11	C5	H12	107.910
H11	C5	H13	107.910	H12	C5	H13	107.864

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)