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	hartrees
Energy at 0K	-150.476456
Energy at 298.15K	-150.477097
Nuclear repulsion energy	56.756335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3293	9.63
2	A'	3716	3289	169.26
3	A'	2469	2185	15.57
4	A'	1425	1261	44.19
5	A'	1060	938	24.67
6	A'	728	644	18.17
7	A'	384	339	7.33
8	A"	608	538	30.06
9	A"	403	357	0.94

Atom	x (Å)	y (Å)
C1	0.000	0.141
C2	-0.138	1.338
O3	0.008	-1.227
H4	-0.240	2.409
H5	1.005	-1.464

	C1	C2	O3	H4	H5
C1		1.2044	1.3686	2.2802	1.8934
C2	1.2044		2.5692	1.0760	3.0253
O3	1.3686	2.5692		3.6446	1.0245
H4	2.2802	1.0760	3.6446		4.0676
H5	1.8934	3.0253	1.0245	4.0676

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.882		C1	O3	H5	103.656
C2	C1	O3	173.754

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3PW91/STO-3G

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	0.012
2	C	-0.164
3	O	-0.197
4	H	0.116
5	H	0.234

	x	y	z	Total
	1.467	-0.359	0.000	1.510
CHELPG
AIM
ESP

	x	y	z
x	0.906	-0.645	0.000
y	-0.645	3.681	0.000
z	0.000	0.000	0.324

<r²>	41.050
(<r²>)^1/2	6.407