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	hartrees
Energy at 0K	-152.360177
Energy at 298.15K	-152.360688
Nuclear repulsion energy	57.636406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3615	63.41
2	A'	3449	3401	84.87
3	A'	2242	2211	105.96
4	A'	1212	1196	82.15
5	A'	1072	1057	87.62
6	A'	574	566	43.32
7	A'	336	331	8.74
8	A"	496	489	33.38
9	A"	325	320	22.61

Atom	x (Å)	y (Å)
C1	0.000	0.120
C2	0.039	1.337
O3	-0.135	-1.193
H4	0.094	2.406
H5	0.752	-1.603

	C1	C2	O3	H4	H5
C1		1.2180	1.3194	2.2884	1.8798
C2	1.2180		2.5358	1.0705	3.0254
O3	1.3194	2.5358		3.6062	0.9774
H4	2.2884	1.0705	3.6062		4.0628
H5	1.8798	3.0254	0.9774	4.0628

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.866		C1	O3	H5	108.950
C2	C1	O3	175.958

All results from a given calculation for HCCOH (ethynol)

using model chemistry: PBEPBE/6-31G**

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	-0.114
3	O	-0.509
4	H	0.145
5	H	0.343

	x	y	z	Total
	1.598	-0.869	0.000	1.819
CHELPG
AIM
ESP

	x	y	z
x	1.781	-0.114	0.000
y	-0.114	5.596	0.000
z	0.000	0.000	1.494

<r²>	40.970
(<r²>)^1/2	6.401