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	hartrees
Energy at 0K	-152.488537
Energy at 298.15K	-152.489324
Nuclear repulsion energy	58.004734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3634	113.53
2	A'	3514	3391	97.38
3	A'	2303	2222	129.63
4	A'	1263	1219	87.43
5	A'	1104	1065	88.87
6	A'	651	628	42.16
7	A'	396	382	11.55
8	A"	548	529	50.90
9	A"	435	420	9.26

Atom	x (Å)	y (Å)
C1	0.000	0.118
C2	0.154	1.319
O3	-0.230	-1.171
H4	0.291	2.381
H5	0.621	-1.637

	C1	C2	O3	H4	H5
C1		1.2107	1.3098	2.2809	1.8623
C2	1.2107		2.5198	1.0702	2.9932
O3	1.3098	2.5198		3.5898	0.9703
H4	2.2809	1.0702	3.5898		4.0315
H5	1.8623	2.9932	0.9703	4.0315

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.979		C1	O3	H5	108.610
C2	C1	O3	177.218

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3PW91/cc-pVDZ

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	0.007
2	C	-0.058
3	O	-0.153
4	H	0.020
5	H	0.184

	x	y	z	Total
	1.481	-1.012	0.000	1.794
CHELPG
AIM
ESP

	x	y	z
x	1.922	0.231	0.000
y	0.231	5.509	0.000
z	0.000	0.000	1.675

<r²>	0.000
(<r²>)^1/2	0.000