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	hartrees
Energy at 0K	-150.461796
Energy at 298.15K	-150.462178
Nuclear repulsion energy	56.018957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3328	147.16
2	A'	3469	3210	11.70
3	A'	2340	2165	15.76
4	A'	1373	1270	37.20
5	A'	997	923	19.97
6	A'	651	602	17.90
7	A'	332	307	5.49
8	A"	521	482	29.04
9	A"	315	292	2.07

Atom	x (Å)	y (Å)
C1	0.000	0.147
C2	-0.306	1.327
O3	0.149	-1.233
H4	-0.540	2.385
H5	1.185	-1.360

	C1	C2	O3	H4	H5
C1		1.2197	1.3879	2.3029	1.9171
C2	1.2197		2.6006	1.0836	3.0735
O3	1.3879	2.6006		3.6835	1.0441
H4	2.3029	1.0836	3.6835		4.1237
H5	1.9171	3.0735	1.0441	4.1237

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	177.923		C1	O3	H5	103.143
C2	C1	O3	171.622

All results from a given calculation for HCCOH (ethynol)

using model chemistry: BLYP/STO-3G

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	0.000
2	C	-0.158
3	O	-0.169
4	H	0.107
5	H	0.220

	x	y	z	Total
	1.444	-0.340	0.000	1.484
CHELPG
AIM
ESP

	x	y	z
x	1.179	-1.036	0.000
y	-1.036	3.674	0.000
z	0.000	0.000	0.347

<r²>	41.853
(<r²>)^1/2	6.469