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	hartrees
Energy at 0K	-152.494160
Energy at 298.15K	-152.494960
Nuclear repulsion energy	58.088015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3635	115.92
2	A'	3521	3385	96.22
3	A'	2312	2222	131.03
4	A'	1260	1211	87.72
5	A'	1109	1066	90.56
6	A'	654	629	40.46
7	A'	400	384	11.76
8	A"	551	530	49.64
9	A"	441	423	8.26

Atom	x (Å)	y (Å)
C1	0.000	0.118
C2	0.163	1.316
O3	-0.237	-1.168
H4	0.306	2.376
H5	0.610	-1.639

	C1	C2	O3	H4	H5
C1		1.2089	1.3081	2.2778	1.8598
C2	1.2089		2.5163	1.0689	2.9885
O3	1.3081	2.5163		3.5849	0.9686
H4	2.2778	1.0689	3.5849		4.0256
H5	1.8598	2.9885	0.9686	4.0256

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.954		C1	O3	H5	108.641
C2	C1	O3	177.320

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B1B95/cc-pVDZ

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	0.014
2	C	-0.048
3	O	-0.150
4	H	0.003
5	H	0.181

	x	y	z	Total
	1.473	-1.008	0.000	1.785
CHELPG
AIM
ESP

	x	y	z
x	1.920	0.253	0.000
y	0.253	5.487	0.000
z	0.000	0.000	1.670

<r²>	40.589
(<r²>)^1/2	6.371