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	hartrees
Energy at 0K	-149.901465
Energy at 298.15K	-149.902112
HF Energy	-149.684369
Nuclear repulsion energy	56.007841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3689	29.67
2	A'	3660	3660	90.28
3	A'	2413	2413	2.10
4	A'	1500	1500	26.29
5	A'	1003	1003	8.63
6	A'	727	727	11.72
7	A'	375	375	5.98
8	A"	685	685	14.44
9	A"	382	382	0.53

Atom	x (Å)	y (Å)
C1	0.000	0.149
C2	0.014	1.361
O3	-0.123	-1.246
H4	0.036	2.446
H5	0.862	-1.542

	C1	C2	O3	H4	H5
C1		1.2120	1.4006	2.2968	1.8981
C2	1.2120		2.6107	1.0848	3.0243
O3	1.4006	2.6107		3.6951	1.0284
H4	2.2968	1.0848	3.6951		4.0721
H5	1.8981	3.0243	1.0284	4.0721

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.486		C1	O3	H5	101.688
C2	C1	O3	175.631

All results from a given calculation for HCCOH (ethynol)

using model chemistry: CCD/STO-3G

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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