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	hartrees
Energy at 0K	-194.314483
Energy at 298.15K	-194.321331
HF Energy	-193.855540
Nuclear repulsion energy	151.937021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3332	38.77
2	A'	3143	3007	35.85
3	A'	3066	2933	29.51
4	A'	3054	2922	27.12
5	A'	3038	2907	16.51
6	A'	2113	2022	0.04
7	A'	1581	1513	5.60
8	A'	1569	1501	1.19
9	A'	1557	1490	0.73
10	A'	1485	1421	3.24
11	A'	1432	1370	1.13
12	A'	1365	1306	3.45
13	A'	1150	1100	2.99
14	A'	1076	1029	0.03
15	A'	973	931	3.09
16	A'	889	851	3.79
17	A'	565	540	60.59
18	A'	465	445	1.53
19	A'	323	309	0.04
20	A'	121	115	0.07
21	A"	3140	3004	63.62
22	A"	3111	2976	10.31
23	A"	3075	2942	8.59
24	A"	1573	1505	7.17
25	A"	1366	1307	0.01
26	A"	1315	1258	0.09
27	A"	1170	1120	0.02
28	A"	919	879	0.93
29	A"	769	736	1.29
30	A"	541	518	64.83
31	A"	241	230	0.00
32	A"	223	214	0.01
33	A"	88	84	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.678	0.199	0.000
C2	1.468	0.441	0.000
C3	0.000	0.652	0.000
C4	-0.807	-0.677	0.000
C5	-2.332	-0.429	0.000
H6	3.733	0.024	0.000
H7	-0.291	1.246	0.883
H8	-0.291	1.246	-0.883
H9	-0.520	-1.267	0.884
H10	-0.520	-1.267	-0.884
H11	-2.884	-1.379	0.000
H12	-2.635	0.141	0.890
H13	-2.635	0.141	-0.890

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2346	2.7163	3.5933	5.0490	1.0694	3.2698	3.2698	3.6277	3.6277	5.7812	5.3880	5.3880
C2	1.2346		1.4828	2.5345	3.8977	2.3037	2.1259	2.1259	2.7660	2.7660	4.7166	4.2093	4.2093
C3	2.7163	1.4828		1.5548	2.5702	3.7858	1.1029	1.1029	2.1760	2.1760	3.5273	2.8284	2.8284
C4	3.5933	2.5345	1.5548		1.5447	4.5940	2.1775	2.1775	1.1006	1.1006	2.1922	2.1920	2.1920
C5	5.0490	3.8977	2.5702	1.5447		6.0818	2.7836	2.7836	2.1824	2.1824	1.0987	1.0999	1.0999
H6	1.0694	2.3037	3.7858	4.5940	6.0818		4.2972	4.2972	4.5324	4.5324	6.7641	6.4318	6.4318
H7	3.2698	2.1259	1.1029	2.1775	2.7836	4.2972		1.7660	2.5229	3.0800	3.7935	2.5917	3.1403
H8	3.2698	2.1259	1.1029	2.1775	2.7836	4.2972	1.7660		3.0800	2.5229	3.7935	3.1403	2.5917
H9	3.6277	2.7660	2.1760	1.1006	2.1824	4.5324	2.5229	3.0800		1.7676	2.5255	2.5407	3.0987
H10	3.6277	2.7660	2.1760	1.1006	2.1824	4.5324	3.0800	2.5229	1.7676		2.5255	3.0987	2.5407
H11	5.7812	4.7166	3.5273	2.1922	1.0987	6.7641	3.7935	3.7935	2.5255	2.5255		1.7789	1.7789
H12	5.3880	4.2093	2.8284	2.1920	1.0999	6.4318	2.5917	3.1403	2.5407	3.0987	1.7789		1.7804
H13	5.3880	4.2093	2.8284	2.1920	1.0999	6.4318	3.1403	2.5917	3.0987	2.5407	1.7789	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.854	C2	C1	H6	178.052
C2	C3	C4	113.078	C2	C3	H7	109.738
C2	C3	H8	109.738	C3	C4	C5	112.039
C3	C4	H9	108.856	C3	C4	H10	108.856
C4	C3	H7	108.840	C4	C3	H8	108.840
C4	C5	H11	110.935	C4	C5	H12	110.842
C4	C5	H13	110.842	C5	C4	H9	110.050
C5	C4	H10	110.050	H7	C3	H8	106.380
H9	C4	H10	106.840	H11	C5	H12	108.018
H11	C5	H13	108.018	H12	C5	H13	108.066

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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