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	hartrees
Energy at 0K	-152.102129
Energy at 298.15K	-152.102640
HF Energy	-151.658691
Nuclear repulsion energy	57.633864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3564	87.21
2	A'	3516	3349	69.20
3	A'	2294	2185	80.53
4	A'	1307	1245	113.84
5	A'	1075	1023	70.16
6	A'	587	559	45.83
7	A'	323	308	9.78
8	A"	514	490	32.52
9	A"	318	303	27.72

Atom	x (Å)	y (Å)
C1	0.000	0.127
C2	0.166	1.325
O3	-0.241	-1.180
H4	0.321	2.381
H5	0.609	-1.655

	C1	C2	O3	H4	H5
C1		1.2100	1.3288	2.2766	1.8827
C2	1.2100		2.5381	1.0666	3.0127
O3	1.3288	2.5381		3.6047	0.9734
H4	2.2766	1.0666	3.6047		4.0455
H5	1.8827	3.0127	0.9734	4.0455

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.521		C1	O3	H5	108.746
C2	C1	O3	177.447

All results from a given calculation for HCCOH (ethynol)

using model chemistry: QCISD/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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