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	hartrees
Energy at 0K	-152.491791
Energy at 298.15K	-152.492566
Nuclear repulsion energy	58.128071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3666	127.66
2	A'	3514	3362	99.42
3	A'	2299	2199	163.76
4	A'	1223	1170	85.19
5	A'	1108	1059	107.32
6	A'	639	612	61.67
7	A'	395	378	12.93
8	A"	541	517	74.85
9	A"	446	426	9.53

Atom	x (Å)	y (Å)
C1	0.000	0.120
C2	0.079	1.324
O3	-0.165	-1.178
H4	0.160	2.385
H5	0.690	-1.626

	C1	C2	O3	H4	H5
C1		1.2064	1.3088	2.2701	1.8779
C2	1.2064		2.5141	1.0637	3.0131
O3	1.3088	2.5141		3.5777	0.9655
H4	2.2701	1.0637	3.5777		4.0458
H5	1.8779	3.0131	0.9655	4.0458

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.336		C1	O3	H5	110.407
C2	C1	O3	176.483

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B1B95/6-31+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	-0.221
2	C	0.213
3	O	-0.583
4	H	0.210
5	H	0.381

	x	y	z	Total
	1.647	-0.785	0.000	1.824
CHELPG
AIM
ESP

	x	y	z
x	2.373	0.086	0.000
y	0.086	6.025	0.000
z	0.000	0.000	2.305

<r²>	40.907
(<r²>)^1/2	6.396