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	hartrees
Energy at 0K	-191.876046
Energy at 298.15K	-191.879241
HF Energy	-191.876046
Nuclear repulsion energy	101.978953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3652	15.55
2	A'	3505	3383	50.53
3	A'	2965	2861	49.55
4	A'	2232	2154	1.94
5	A'	1511	1458	0.57
6	A'	1455	1404	30.82
7	A'	1252	1208	71.62
8	A'	1059	1022	104.89
9	A'	913	881	8.18
10	A'	677	653	34.47
11	A'	547	528	3.06
12	A'	212	204	6.11
13	A"	2987	2883	43.00
14	A"	1243	1200	0.10
15	A"	1028	992	5.31
16	A"	614	592	45.25
17	A"	323	312	0.02
18	A"	240	231	114.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.657	-0.515	0.000
C2	0.000	0.792	0.000
C3	0.514	1.881	0.000
O4	0.329	-1.534	0.000
H5	-1.309	-0.574	0.886
H6	-1.309	-0.574	-0.886
H7	0.970	2.842	0.000
H8	-0.130	-2.380	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4628	2.6668	1.4180	1.1016	1.1016	3.7298	1.9383
C2	1.4628		1.2042	2.3492	2.0890	2.0890	2.2672	3.1752
C3	2.6668	1.2042		3.4199	3.1835	3.1835	1.0631	4.3098
O4	1.4180	2.3492	3.4199		2.0950	2.0950	4.4220	0.9632
H5	1.1016	2.0890	3.1835	2.0950		1.7723	4.2002	2.3317
H6	1.1016	2.0890	3.1835	2.0950	1.7723		4.2002	2.3317
H7	3.7298	2.2672	1.0631	4.4220	4.2002	4.2002		5.3365
H8	1.9383	3.1752	4.3098	0.9632	2.3317	2.3317	5.3365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.597	C1	O4	H8	107.439
C2	C1	O4	109.257	C2	C1	H5	108.274
C2	C1	H6	108.274	C2	C3	H7	179.898
O4	C1	H5	111.897	O4	C1	H6	111.897
H5	C1	H6	107.108

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)

using model chemistry: TPSSh/6-31G(2df,p)

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 C3H4O (2-Propyn-1-ol)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)