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	hartrees
Energy at 0K	-151.900175
Energy at 298.15K	-151.900439
HF Energy	-151.593000
Nuclear repulsion energy	56.649307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3481	70.26
2	A'	3511	3360	62.33
3	A'	2184	2090	51.65
4	A'	1264	1209	127.07
5	A'	986	944	80.56
6	A'	592	566	55.21
7	A'	282	270	10.23
8	A"	505	483	56.70
9	A"	181	173	1.23

Atom	x (Å)	y (Å)
C1	0.000	0.137
C2	-0.297	1.330
O3	0.146	-1.212
H4	-0.467	2.384
H5	1.084	-1.495

	C1	C2	O3	H4	H5
C1		1.2294	1.3572	2.2942	1.9594
C2	1.2294		2.5806	1.0668	3.1447
O3	1.3572	2.5806		3.6474	0.9802
H4	2.2942	1.0668	3.6474		4.1770
H5	1.9594	3.1447	0.9802	4.1770

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	175.170		C1	O3	H5	112.924
C2	C1	O3	172.175

All results from a given calculation for HCCOH (ethynol)

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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