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	hartrees
Energy at 0K	-152.112505
Energy at 298.15K
HF Energy	-151.668912
Nuclear repulsion energy	57.914951

Atom	x (Å)	y (Å)
C1	0.000	0.131
C2	-0.319	1.292
O3	0.184	-1.187
H4	-0.694	2.279
H5	1.134	-1.326

	C1	C2	O3	H4	H5
C1		1.2037	1.3312	2.2573	1.8463
C2	1.2037		2.5296	1.0562	2.9938
O3	1.3312	2.5296		3.5759	0.9600
H4	2.2573	1.0562	3.5759		4.0420
H5	1.8463	2.9938	0.9600	4.0420

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	174.532		C1	O3	H5	106.247
C2	C1	O3	172.594

All results from a given calculation for HCCOH (ethynol)

using model chemistry: MP3/6-31+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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