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	hartrees
Energy at 0K	-152.496399
Energy at 298.15K	-152.497164
Nuclear repulsion energy	58.199751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3663	101.19
2	A'	3537	3365	91.37
3	A'	2329	2216	119.29
4	A'	1256	1195	100.52
5	A'	1117	1063	92.38
6	A'	645	614	46.09
7	A'	392	373	11.48
8	A"	544	518	48.37
9	A"	432	411	15.59

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.149	1.316
O3	-0.224	-1.168
H4	0.283	2.370
H5	0.616	-1.643

	C1	C2	O3	H4	H5
C1		1.2042	1.3084	2.2668	1.8678
C2	1.2042		2.5119	1.0626	2.9950
O3	1.3084	2.5119		3.5742	0.9645
H4	2.2668	1.0626	3.5742		4.0262
H5	1.8678	2.9950	0.9645	4.0262

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.854		C1	O3	H5	109.600
C2	C1	O3	177.244

All results from a given calculation for HCCOH (ethynol)

using model chemistry: mPW1PW91/6-31G**

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	0.133
2	C	-0.121
3	O	-0.553
4	H	0.183
5	H	0.358

	x	y	z	Total
	1.585	-0.872	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	1.737	0.222	0.000
y	0.222	5.332	0.000
z	0.000	0.000	1.470

<r²>	40.364
(<r²>)^1/2	6.353