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	hartrees
Energy at 0K	-152.529661
Energy at 298.15K	-152.530455
Nuclear repulsion energy	58.451130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3809	3636	80.54
2	A'	3510	3350	81.60
3	A'	2314	2209	141.33
4	A'	1276	1218	120.44
5	A'	1112	1061	91.16
6	A'	638	609	52.13
7	A'	406	388	13.62
8	A"	538	514	53.76
9	A"	452	431	18.79

Atom	x (Å)	y (Å)
C1	0.000	0.120
C2	0.119	1.313
O3	-0.198	-1.166
H4	0.230	2.369
H5	0.640	-1.639

	C1	C2	O3	H4	H5
C1		1.1980	1.3017	2.2599	1.8719
C2	1.1980		2.4988	1.0618	2.9968
O3	1.3017	2.4988		3.5605	0.9622
H4	2.2599	1.0618	3.5605		4.0283
H5	1.8719	2.9968	0.9622	4.0283

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.761		C1	O3	H5	110.664
C2	C1	O3	176.960

All results from a given calculation for HCCOH (ethynol)

using model chemistry: mPW1PW91/6-311G*

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	0.135
2	C	-0.253
3	O	-0.548
4	H	0.240
5	H	0.426

	x	y	z	Total
	1.685	-0.911	0.000	1.916
CHELPG
AIM
ESP

	x	y	z
x	1.965	0.134	0.000
y	0.134	5.460	0.000
z	0.000	0.000	1.757

<r²>	40.352
(<r²>)^1/2	6.352