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	hartrees
Energy at 0K	-194.737970
Energy at 298.15K	-194.744973
HF Energy	-193.968506
Nuclear repulsion energy	153.745687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3308	52.28
2	A'	3170	3002	27.96
3	A'	3097	2933	27.16
4	A'	3077	2914	29.59
5	A'	3075	2913	4.77
6	A'	2143	2029	0.94
7	A'	1546	1464	10.40
8	A'	1532	1451	1.23
9	A'	1519	1438	1.59
10	A'	1450	1373	5.53
11	A'	1411	1337	1.47
12	A'	1320	1251	2.63
13	A'	1138	1077	2.83
14	A'	1089	1031	0.16
15	A'	988	936	2.18
16	A'	899	852	4.26
17	A'	564	534	51.41
18	A'	473	448	1.14
19	A'	337	319	0.18
20	A'	141	133	0.17
21	A"	3169	3001	52.22
22	A"	3146	2979	2.77
23	A"	3120	2955	3.40
24	A"	1541	1459	10.76
25	A"	1356	1285	0.00
26	A"	1288	1220	0.07
27	A"	1142	1081	0.01
28	A"	888	841	1.17
29	A"	748	709	1.65
30	A"	550	521	53.65
31	A"	293	278	0.94
32	A"	241	228	0.12
33	A"	98	93	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.642	0.196	0.000
C2	1.445	0.423	0.000
C3	0.000	0.645	0.000
C4	-0.796	-0.666	0.000
C5	-2.301	-0.419	0.000
H6	3.691	0.016	0.000
H7	-0.274	1.241	0.878
H8	-0.274	1.241	-0.878
H9	-0.508	-1.252	0.878
H10	-0.508	-1.252	-0.878
H11	-2.856	-1.360	0.000
H12	-2.606	0.148	0.884
H13	-2.606	0.148	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2182	2.6799	3.5444	4.9811	1.0646	3.2198	3.2198	3.5763	3.5763	5.7142	5.3221	5.3221
C2	1.2182		1.4621	2.4914	3.8394	2.2828	2.0968	2.0968	2.7184	2.7184	4.6560	4.1554	4.1554
C3	2.6799	1.4621		1.5339	2.5352	3.7445	1.0960	1.0960	2.1514	2.1514	3.4897	2.7963	2.7963
C4	3.5444	2.4914	1.5339		1.5251	4.5386	2.1631	2.1631	1.0941	1.0941	2.1740	2.1725	2.1725
C5	4.9811	3.8394	2.5352	1.5251		6.0079	2.7629	2.7629	2.1632	2.1632	1.0923	1.0934	1.0934
H6	1.0646	2.2828	3.7445	4.5386	6.0079		4.2423	4.2423	4.4734	4.4734	6.6904	6.3603	6.3603
H7	3.2198	2.0968	1.0960	2.1631	2.7629	4.2423		1.7564	2.5038	3.0582	3.7683	2.5750	3.1200
H8	3.2198	2.0968	1.0960	2.1631	2.7629	4.2423	1.7564		3.0582	2.5038	3.7683	3.1200	2.5750
H9	3.5763	2.7184	2.1514	1.0941	2.1632	4.4734	2.5038	3.0582		1.7555	2.5094	2.5224	3.0765
H10	3.5763	2.7184	2.1514	1.0941	2.1632	4.4734	3.0582	2.5038	1.7555		2.5094	3.0765	2.5224
H11	5.7142	4.6560	3.4897	2.1740	1.0923	6.6904	3.7683	3.7683	2.5094	2.5094		1.7654	1.7654
H12	5.3221	4.1554	2.7963	2.1725	1.0934	6.3603	2.5750	3.1200	2.5224	3.0765	1.7654		1.7673
H13	5.3221	4.1554	2.7963	2.1725	1.0934	6.3603	3.1200	2.5750	3.0765	2.5224	1.7654	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.032	C2	C1	H6	179.035
C2	C3	C4	112.506	C2	C3	H7	109.273
C2	C3	H8	109.273	C3	C4	C5	111.940
C3	C4	H9	108.747	C3	C4	H10	108.747
C4	C3	H7	109.551	C4	C3	H8	109.551
C4	C5	H11	111.240	C4	C5	H12	111.057
C4	C5	H13	111.057	C5	C4	H9	110.274
C5	C4	H10	110.274	H7	C3	H8	106.507
H9	C4	H10	106.700	H11	C5	H12	107.747
H11	C5	H13	107.747	H12	C5	H13	107.833

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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