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	hartrees
Energy at 0K	-27.674739
Energy at 298.15K	-27.675838
Nuclear repulsion energy	30.737428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4013	3662	118.11
2	A'	3640	3322	93.90
3	A'	2399	2189	101.94
4	A'	1318	1203	156.86
5	A'	1096	1000	92.86
6	A'	843	770	70.17
7	A'	447	408	24.95
8	A"	781	712	104.92
9	A"	510	465	1.67

Atom	x (Å)	y (Å)
C1	0.000	0.136
C2	0.069	1.329
O3	-0.152	-1.186
H4	0.138	2.380
H5	0.663	-1.682

	C1	C2	O3	H4	H5
C1		1.1950	1.3310	2.2480	1.9354
C2	1.1950		2.5250	1.0530	3.0693
O3	1.3310	2.5250		3.5778	0.9539
H4	2.2480	1.0530	3.5778		4.0959
H5	1.9354	3.0693	0.9539	4.0959

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.587		C1	O3	H5	114.778
C2	C1	O3	176.763

All results from a given calculation for HCCOH (ethynol)

using model chemistry: HF/CEP-121G

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	0.134
2	C	-0.430
3	O	-0.433
4	H	0.299
5	H	0.430

	x	y	z	Total
	2.055	-0.236	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	1.802	-0.045	0.000
y	-0.045	5.361	0.000
z	0.000	0.000	1.601

<r²>	0.000
(<r²>)^1/2	0.000