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	hartrees
Energy at 0K	-152.553828
Energy at 298.15K	-152.554519
HF Energy	-152.553828
Nuclear repulsion energy	58.168521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3614	82.28
2	A'	3517	3394	86.74
3	A'	2293	2213	113.53
4	A'	1255	1211	83.43
5	A'	1085	1047	84.80
6	A'	616	595	48.30
7	A'	387	373	8.30
8	A"	530	512	39.30
9	A"	383	370	23.40

Atom	x (Å)	y (Å)
C1	0.000	0.139
C2	-0.574	1.194
O3	0.406	-1.121
H4	-1.174	2.067
H5	1.367	-1.092

	C1	C2	O3	H4	H5
C1		1.2009	1.3243	2.2577	1.8401
C2	1.2009		2.5143	1.0598	2.9993
O3	1.3243	2.5143		3.5590	0.9615
H4	2.2577	1.0598	3.5590		4.0551
H5	1.8401	2.9993	0.9615	4.0551

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	174.050		C1	O3	H5	106.139
C2	C1	O3	169.318

All results from a given calculation for HCCOH (ethynol)

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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