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	hartrees
Energy at 0K	-152.371969
Energy at 298.15K	-152.372548
Nuclear repulsion energy	57.587043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3670	3628	96.18
2	A'	3438	3399	97.57
3	A'	2220	2195	155.56
4	A'	1191	1177	70.76
5	A'	1067	1055	103.30
6	A'	579	572	64.48
7	A'	353	349	9.48
8	A"	496	491	60.17
9	A"	365	361	25.84

Atom	x (Å)	y (Å)
C1	0.000	0.120
C2	-0.006	1.339
O3	-0.096	-1.196
H4	0.009	2.411
H5	0.796	-1.595

	C1	C2	O3	H4	H5
C1		1.2198	1.3193	2.2914	1.8906
C2	1.2198		2.5372	1.0717	3.0421
O3	1.3193	2.5372		3.6087	0.9776
H4	2.2914	1.0717	3.6087		4.0828
H5	1.8906	3.0421	0.9776	4.0828

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.976		C1	O3	H5	109.901
C2	C1	O3	175.548

All results from a given calculation for HCCOH (ethynol)

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

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	-0.252
2	C	0.231
3	O	-0.553
4	H	0.199
5	H	0.375

	x	y	z	Total
	1.659	-0.807	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	2.528	-0.163	0.000
y	-0.163	6.374	0.000
z	0.000	0.000	2.472

<r²>	41.597
(<r²>)^1/2	6.450