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	hartrees
Energy at 0K	-151.778845
Energy at 298.15K	-151.779497
HF Energy	-151.778845
Nuclear repulsion energy	58.376471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3630	121.51
2	A'	3420	3381	121.24
3	A'	2267	2241	161.28
4	A'	1159	1146	28.10
5	A'	1102	1090	166.08
6	A'	585	579	62.99
7	A'	364	360	12.14
8	A"	503	497	66.44
9	A"	407	402	17.00

Atom	x (Å)	y (Å)
C1	0.000	0.115
C2	0.016	1.320
O3	-0.113	-1.174
H4	0.045	2.390
H5	0.761	-1.607

	C1	C2	O3	H4	H5
C1		1.2046	1.2938	2.2751	1.8826
C2	1.2046		2.4967	1.0706	3.0196
O3	1.2938	2.4967		3.5670	0.9756
H4	2.2751	1.0706	3.5670		4.0602
H5	1.8826	3.0196	0.9756	4.0602

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.242		C1	O3	H5	111.336
C2	C1	O3	175.766

All results from a given calculation for HCCOH (ethynol)

using model chemistry: SVWN/TZVP

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	0.143
2	C	-0.381
3	O	-0.293
4	H	0.202
5	H	0.329

	x	y	z	Total
	1.696	-0.938	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	2.306	-0.128	0.000
y	-0.128	6.094	0.000
z	0.000	0.000	2.179

<r²>	40.656
(<r²>)^1/2	6.376