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	hartrees
Energy at 0K	-152.135314
Energy at 298.15K	-152.136033
HF Energy	-151.677823
Nuclear repulsion energy	57.506942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3676	107.22
2	A'	3500	3358	81.00
3	A'	2267	2175	98.09
4	A'	1307	1254	91.63
5	A'	1073	1029	72.47
6	A'	633	607	39.52
7	A'	375	360	9.80
8	A"	542	520	42.64
9	A"	400	384	13.13

Atom	x (Å)	y (Å)
C1	0.000	0.122
C2	0.238	1.319
O3	-0.301	-1.170
H4	0.441	2.374
H5	0.537	-1.656

	C1	C2	O3	H4	H5
C1		1.2205	1.3267	2.2953	1.8575
C2	1.2205		2.5469	1.0749	2.9901
O3	1.3267	2.5469		3.6215	0.9686
H4	2.2953	1.0749	3.6215		4.0319
H5	1.8575	2.9901	0.9686	4.0319

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.620		C1	O3	H5	107.011
C2	C1	O3	178.147

All results from a given calculation for HCCOH (ethynol)

using model chemistry: QCISD/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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