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	hartrees
Energy at 0K	-150.826541
Energy at 298.15K	-150.827805
Nuclear repulsion energy	58.340720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3839	3476	116.65
2	A'	3692	3343	96.54
3	A'	2479	2245	77.88
4	A'	1367	1238	150.27
5	A'	1127	1021	112.03
6	A'	944	855	65.82
7	A'	532	482	24.65
8	A"	869	787	111.47
9	A"	581	526	0.15

Atom	x (Å)	y (Å)
C1	0.000	0.138
C2	0.302	1.283
O3	-0.347	-1.135
H4	0.556	2.300
H5	0.406	-1.745

	C1	C2	O3	H4	H5
C1		1.1839	1.3188	2.2321	1.9260
C2	1.1839		2.5027	1.0483	3.0292
O3	1.3188	2.5027		3.5509	0.9689
H4	2.2321	1.0483	3.5509		4.0473
H5	1.9260	3.0292	0.9689	4.0473

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.224		C1	O3	H5	113.803
C2	C1	O3	179.541

All results from a given calculation for HCCOH (ethynol)

using model chemistry: HF/3-21G

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	0.102
2	C	-0.077
3	O	-0.775
4	H	0.329
5	H	0.421

	x	y	z	Total
	1.900	-0.788	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	1.327	0.592	0.000
y	0.592	4.743	0.000
z	0.000	0.000	0.883

<r²>	40.600
(<r²>)^1/2	6.372