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	hartrees
Energy at 0K	-152.129985
Energy at 298.15K	-152.130756
HF Energy	-151.678371
Nuclear repulsion energy	57.601347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3688	110.41
2	A'	3508	3357	82.36
3	A'	2293	2194	99.93
4	A'	1314	1257	93.20
5	A'	1081	1035	76.30
6	A'	645	617	40.33
7	A'	388	371	10.20
8	A"	560	536	46.27
9	A"	419	401	9.07

Atom	x (Å)	y (Å)
C1	0.000	0.122
C2	0.238	1.316
O3	-0.301	-1.168
H4	0.442	2.371
H5	0.535	-1.656

	C1	C2	O3	H4	H5
C1		1.2173	1.3252	2.2918	1.8568
C2	1.2173		2.5421	1.0745	2.9866
O3	1.3252	2.5421		3.6164	0.9674
H4	2.2918	1.0745	3.6164		4.0280
H5	1.8568	2.9866	0.9674	4.0280

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.639		C1	O3	H5	107.146
C2	C1	O3	178.166

All results from a given calculation for HCCOH (ethynol)

using model chemistry: CCD/cc-pVDZ

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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