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	hartrees
Energy at 0K	-151.736143
Energy at 298.15K	-151.737239
HF Energy	-151.736143
Nuclear repulsion energy	59.096310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4119	3734	179.08
2	A'	3632	3292	104.79
3	A'	2445	2216	170.60
4	A'	1370	1241	118.74
5	A'	1165	1056	93.41
6	A'	793	719	55.44
7	A'	477	432	16.97
8	A"	696	631	81.66
9	A"	538	488	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.130
C2	-0.226	1.280
O3	0.106	-1.172
H4	-0.517	2.289
H5	1.025	-1.378

	C1	C2	O3	H4	H5
C1		1.1725	1.3060	2.2204	1.8238
C2	1.1725		2.4746	1.0499	2.9386
O3	1.3060	2.4746		3.5167	0.9422
H4	2.2204	1.0499	3.5167		3.9787
H5	1.8238	2.9386	0.9422	3.9787

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	175.034		C1	O3	H5	107.323
C2	C1	O3	173.540

All results from a given calculation for HCCOH (ethynol)

using model chemistry: HF/Def2TZVPP

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	0.184
2	C	-0.260
3	O	-0.367
4	H	0.189
5	H	0.255

	x	y	z	Total
	1.490	-0.799	0.000	1.691
CHELPG
AIM
ESP

	x	y	z
x	2.618	0.294	0.000
y	0.294	5.382	0.000
z	0.000	0.000	2.475

<r²>	39.893
(<r²>)^1/2	6.316