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	hartrees
Energy at 0K	-152.549441
Energy at 298.15K	-152.550216
Nuclear repulsion energy	57.904541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3616	98.94
2	A'	3502	3397	95.34
3	A'	2293	2224	121.76
4	A'	1266	1228	87.01
5	A'	1089	1056	86.23
6	A'	653	633	38.92
7	A'	388	377	11.34
8	A"	549	533	48.65
9	A"	429	417	7.24

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.154	1.321
O3	-0.230	-1.174
H4	0.292	2.382
H5	0.621	-1.643

	C1	C2	O3	H4	H5
C1		1.2105	1.3144	2.2803	1.8696
C2	1.2105		2.5243	1.0698	3.0005
O3	1.3144	2.5243		3.5938	0.9721
H4	2.2803	1.0698	3.5938		4.0384
H5	1.8696	3.0005	0.9721	4.0384

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.970		C1	O3	H5	108.779
C2	C1	O3	177.255

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYP/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	0.009
2	C	-0.036
3	O	-0.139
4	H	-0.011
5	H	0.177

	x	y	z	Total
	1.475	-0.995	0.000	1.779
CHELPG
AIM
ESP

	x	y	z
x	1.923	0.220	0.000
y	0.220	5.527	0.000
z	0.000	0.000	1.665

<r²>	0.000
(<r²>)^1/2	0.000