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	hartrees
Energy at 0K	-152.607778
Energy at 298.15K	-152.608571
HF Energy	-152.607778
Nuclear repulsion energy	58.318424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3639	111.60
2	A'	3486	3373	99.62
3	A'	2277	2203	161.06
4	A'	1249	1208	84.03
5	A'	1083	1048	98.96
6	A'	650	629	48.20
7	A'	398	385	12.58
8	A"	548	530	65.14
9	A"	438	424	1.94

Atom	x (Å)	y (Å)
C1	0.000	0.129
C2	-0.367	1.268
O3	0.224	-1.161
H4	-0.763	2.251
H5	1.171	-1.347

	C1	C2	O3	H4	H5
C1		1.1969	1.3087	2.2550	1.8838
C2	1.1969		2.4996	1.0595	3.0338
O3	1.3087	2.4996		3.5514	0.9643
H4	2.2550	1.0595	3.5514		4.0846
H5	1.8838	3.0338	0.9643	4.0846

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	175.937		C1	O3	H5	111.032
C2	C1	O3	172.009

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	0.651
2	C	-0.995
3	O	-0.373
4	H	0.501
5	H	0.217

	x	y	z	Total
	1.458	-0.764	0.000	1.646
CHELPG
AIM
ESP

	x	y	z
x	3.397	-0.073	0.000
y	-0.073	6.209	0.000
z	0.000	0.000	3.324

<r²>	40.784
(<r²>)^1/2	6.386