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	hartrees
Energy at 0K	-152.311114
Energy at 298.15K	-152.311693
Nuclear repulsion energy	57.071270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3437	21.49
2	A'	3465	3417	86.29
3	A'	2230	2199	75.73
4	A'	1207	1191	90.85
5	A'	1008	994	104.92
6	A'	621	612	52.82
7	A'	317	312	13.73
8	A"	527	520	68.98
9	A"	369	364	2.22

Atom	x (Å)	y (Å)
C1	0.000	0.130
C2	-0.085	1.348
O3	-0.029	-1.209
H4	-0.134	2.417
H5	0.875	-1.611

	C1	C2	O3	H4	H5
C1		1.2215	1.3391	2.2913	1.9483
C2	1.2215		2.5580	1.0700	3.1112
O3	1.3391	2.5580		3.6277	0.9891
H4	2.2913	1.0700	3.6277		4.1527
H5	1.9483	3.1112	0.9891	4.1527

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.655		C1	O3	H5	112.749
C2	C1	O3	174.780

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	0.033
2	C	-0.072
3	O	-0.576
4	H	0.214
5	H	0.402

	x	y	z	Total
	1.940	-0.503	0.000	2.004
CHELPG
AIM
ESP

	x	y	z
x	1.648	-0.536	0.000
y	-0.536	5.623	0.000
z	0.000	0.000	1.209

<r²>	41.767
(<r²>)^1/2	6.463