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	hartrees
Energy at 0K	-152.508065
Energy at 298.15K	-152.508704
HF Energy	-152.508065
Nuclear repulsion energy	58.055101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3635	80.84
2	A'	3447	3398	84.62
3	A'	2229	2198	140.44
4	A'	1237	1219	79.95
5	A'	1058	1043	92.12
6	A'	600	591	49.08
7	A'	368	363	9.14
8	A"	508	501	51.27
9	A"	373	368	14.25

Atom	x (Å)	y (Å)
C1	0.000	0.122
C2	0.012	1.327
O3	-0.110	-1.187
H4	0.036	2.390
H5	0.771	-1.590

	C1	C2	O3	H4	H5
C1		1.2057	1.3127	2.2689	1.8769
C2	1.2057		2.5167	1.0632	3.0139
O3	1.3127	2.5167		3.5797	0.9690
H4	2.2689	1.0632	3.5797		4.0469
H5	1.8769	3.0139	0.9690	4.0469

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	173.822		C1	O3	H5	106.617
C2	C1	O3	169.131

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B97D3/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	0.108
2	C	-0.283
3	O	-0.183
4	H	0.126
5	H	0.232

	x	y	z	Total
	1.471	-0.892	0.000	1.720
CHELPG
AIM
ESP

	x	y	z
x	2.625	-0.158	0.000
y	-0.158	5.982	0.000
z	0.000	0.000	2.467

<r²>	40.831
(<r²>)^1/2	6.390