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	hartrees
Energy at 0K	-152.100689
Energy at 298.15K	-152.101221
HF Energy	-151.658852
Nuclear repulsion energy	57.663782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3536	86.82
2	A'	3519	3323	69.22
3	A'	2303	2175	79.33
4	A'	1309	1236	113.64
5	A'	1077	1017	71.14
6	A'	590	557	45.97
7	A'	328	310	9.85
8	A"	518	489	33.37
9	A"	327	309	26.79

Atom	x (Å)	y (Å)
C1	0.000	0.127
C2	0.167	1.324
O3	-0.242	-1.179
H4	0.323	2.379
H5	0.608	-1.655

	C1	C2	O3	H4	H5
C1		1.2089	1.3284	2.2753	1.8824
C2	1.2089		2.5366	1.0665	3.0113
O3	1.3284	2.5366		3.6030	0.9733
H4	2.2753	1.0665	3.6030		4.0439
H5	1.8824	3.0113	0.9733	4.0439

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.527		C1	O3	H5	108.760
C2	C1	O3	177.462

All results from a given calculation for HCCOH (ethynol)

using model chemistry: CCSD/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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