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	hartrees
Energy at 0K	-152.601481
Energy at 298.15K	-152.602224
HF Energy	-152.601481
Nuclear repulsion energy	58.218501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3739	3620	94.14
2	A'	3487	3377	92.38
3	A'	2270	2198	143.61
4	A'	1256	1216	85.86
5	A'	1078	1044	93.43
6	A'	636	616	50.46
7	A'	389	377	10.39
8	A"	538	521	58.90
9	A"	410	397	9.64

Atom	x (Å)	y (Å)
C1	0.000	0.141
C2	-0.574	1.193
O3	0.407	-1.121
H4	-1.180	2.063
H5	1.368	-1.098

	C1	C2	O3	H4	H5
C1		1.1982	1.3259	2.2552	1.8458
C2	1.1982		2.5131	1.0602	3.0034
O3	1.3259	2.5131		3.5574	0.9610
H4	2.2552	1.0602	3.5574		4.0601
H5	1.8458	3.0034	0.9610	4.0601

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	173.806		C1	O3	H5	106.541
C2	C1	O3	169.248

All results from a given calculation for HCCOH (ethynol)

using model chemistry: TPSSh/cc-pVTZ

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	0.125
2	C	-0.282
3	O	-0.204
4	H	0.123
5	H	0.239

	x	y	z	Total
	1.482	-0.843	0.000	1.706
CHELPG
AIM
ESP

	x	y	z
x	2.590	-0.115	0.000
y	-0.115	5.861	0.000
z	0.000	0.000	2.435

<r²>	40.628
(<r²>)^1/2	6.374