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	hartrees
Energy at 0K	-151.656385
Energy at 298.15K	-151.657367
Nuclear repulsion energy	57.132216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3425	70.71
2	A'	3261	3240	10.59
3	A'	2237	2223	65.51
4	A'	1246	1238	84.35
5	A'	1013	1006	91.33
6	A'	751	746	42.00
7	A'	459	456	24.54
8	A"	646	642	72.24
9	A"	506	503	2.41

Atom	x (Å)	y (Å)
C1	0.000	0.133
C2	0.216	1.327
O3	-0.281	-1.177
H4	0.385	2.380
H5	0.565	-1.729

	C1	C2	O3	H4	H5
C1		1.2141	1.3392	2.2795	1.9459
C2	1.2141		2.5529	1.0655	3.0764
O3	1.3392	2.5529		3.6179	1.0107
H4	2.2795	1.0655	3.6179		4.1126
H5	1.9459	3.0764	1.0107	4.1126

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.838		C1	O3	H5	111.030
C2	C1	O3	178.151

All results from a given calculation for HCCOH (ethynol)

using model chemistry: BLYP/3-21G*

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	0.066
2	C	-0.049
3	O	-0.588
4	H	0.208
5	H	0.363

	x	y	z	Total
	1.661	-1.072	0.000	1.977
CHELPG
AIM
ESP

	x	y	z
x	1.426	0.326	0.000
y	0.326	5.427	0.000
z	0.000	0.000	0.961

<r²>	0.000
(<r²>)^1/2	0.000