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	hartrees
Energy at 0K	-151.646401
Energy at 298.15K	-151.647520
HF Energy	-151.646401
Nuclear repulsion energy	57.826044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3406	65.63
2	A'	3540	3355	96.04
3	A'	2348	2226	80.07
4	A'	1284	1217	110.97
5	A'	1081	1025	122.12
6	A'	835	792	55.40
7	A'	491	465	27.52
8	A"	747	708	92.26
9	A"	538	510	1.22

Atom	x (Å)	y (Å)
C1	0.000	0.133
C2	0.088	1.330
O3	-0.160	-1.192
H4	0.040	2.387
H5	0.714	-1.632

	C1	C2	O3	H4	H5
C1		1.1997	1.3348	2.2543	1.9041
C2	1.1997		2.5338	1.0585	3.0271
O3	1.3348	2.5338		3.5847	0.9787
H4	2.2543	1.0585	3.5847		4.0750
H5	1.9041	3.0271	0.9787	4.0750

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	173.244		C1	O3	H5	109.820
C2	C1	O3	177.303

All results from a given calculation for HCCOH (ethynol)

using model chemistry: wB97X-D/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	0.084
2	C	-0.095
3	O	-0.671
4	H	0.282
5	H	0.400

	x	y	z	Total
	1.784	-1.035	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	1.369	0.528	0.000
y	0.528	5.046	0.000
z	0.000	0.000	0.932

<r²>	40.891
(<r²>)^1/2	6.395