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	hartrees
Energy at 0K	-150.497807
Energy at 298.15K	-150.498489
Nuclear repulsion energy	56.891767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3313	5.19
2	A'	3741	3288	177.80
3	A'	2496	2193	15.16
4	A'	1438	1264	45.10
5	A'	1071	942	25.08
6	A'	744	654	18.12
7	A'	392	345	7.58
8	A"	627	551	30.10
9	A"	415	365	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.141
C2	-0.109	1.337
O3	-0.016	-1.225
H4	-0.189	2.408
H5	0.973	-1.479

	C1	C2	O3	H4	H5
C1		1.2011	1.3657	2.2753	1.8897
C2	1.2011		2.5635	1.0743	3.0169
O3	1.3657	2.5635		3.6372	1.0209
H4	2.2753	1.0743	3.6372		4.0574
H5	1.8897	3.0169	1.0209	4.0574

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.060		C1	O3	H5	103.758
C2	C1	O3	174.112

All results from a given calculation for HCCOH (ethynol)

using model chemistry: mPW1PW91/STO-3G

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	0.015
2	C	-0.165
3	O	-0.202
4	H	0.116
5	H	0.235

	x	y	z	Total
	1.467	-0.352	0.000	1.509
CHELPG
AIM
ESP

	x	y	z
x	0.871	-0.578	0.000
y	-0.578	3.668	0.000
z	0.000	0.000	0.320

<r²>	40.910
(<r²>)^1/2	6.396