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	hartrees
Energy at 0K	-150.881066
Energy at 298.15K	-150.882089
Nuclear repulsion energy	57.764065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3388	90.87
2	A'	3379	3318	44.88
3	A'	2301	2260	79.75
4	A'	1216	1194	63.61
5	A'	1077	1057	157.93
6	A'	753	739	48.86
7	A'	472	464	31.68
8	A"	666	654	78.33
9	A"	522	513	5.92

Atom	x (Å)	y (Å)
C1	0.000	0.124
C2	0.237	1.310
O3	-0.296	-1.153
H4	0.432	2.362
H5	0.514	-1.746

	C1	C2	O3	H4	H5
C1		1.2095	1.3110	2.2789	1.9399
C2	1.2095		2.5202	1.0695	3.0692
O3	1.3110	2.5202		3.5894	1.0036
H4	2.2789	1.0695	3.5894		4.1091
H5	1.9399	3.0692	1.0036	4.1091

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.221		C1	O3	H5	113.209
C2	C1	O3	178.250

All results from a given calculation for HCCOH (ethynol)

using model chemistry: LSDA/3-21G*

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	0.050
2	C	-0.087
3	O	-0.608
4	H	0.249
5	H	0.397

	x	y	z	Total
	1.720	-1.331	0.000	2.175
CHELPG
AIM
ESP

	x	y	z
x	1.388	0.422	0.000
y	0.422	5.344	0.000
z	0.000	0.000	0.962

<r²>	0.000
(<r²>)^1/2	0.000