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	hartrees
Energy at 0K	-191.307846
Energy at 298.15K
HF Energy	-190.720858
Nuclear repulsion energy	101.559936

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.509	0.000
C2	0.000	0.791	0.000
C3	0.546	1.884	0.000
O4	0.310	-1.536	0.000
H5	-1.317	-0.569	0.885
H6	-1.317	-0.569	-0.885
H7	1.055	2.818	0.000
H8	-0.134	-2.392	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4643	2.6858	1.4228	1.0954	1.0954	3.7494	1.9597
C2	1.4643		1.2215	2.3475	2.0898	2.0898	2.2852	3.1864
C3	2.6858	1.2215		3.4276	3.2047	3.2047	1.0640	4.3300
O4	1.4228	2.3475	3.4276		2.0898	2.0898	4.4172	0.9651
H5	1.0954	2.0898	3.2047	2.0898		1.7694	4.2287	2.3471
H6	1.0954	2.0898	3.2047	2.0898	1.7694		4.2287	2.3471
H7	3.7494	2.2852	1.0640	4.4172	4.2287	4.2287		5.3446
H8	1.9597	3.1864	4.3300	0.9651	2.3471	2.3471	5.3446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.146	C1	O4	H8	108.788
C2	C1	O4	108.793	C2	C1	H5	108.603
C2	C1	H6	108.603	C2	C3	H7	177.992
O4	C1	H5	111.512	O4	C1	H6	111.512
H5	C1	H6	107.735

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

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