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	hartrees
Energy at 0K	-152.477195
Energy at 298.15K	-152.477955
HF Energy	-152.477195
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3615	104.08
2	A'	3522	3341	81.89
3	A'	2333	2213	115.88
4	A'	1280	1214	114.53
5	A'	1114	1057	84.95
6	A'	668	634	46.23
7	A'	388	368	12.00
8	A"	528	501	48.72
9	A"	436	414	16.50

Atom	x (Å)	y (Å)
C1	0.000	0.129
C2	-0.336	1.282
O3	0.199	-1.178
H4	-0.723	2.272
H5	1.152	-1.311

	C1	C2	O3	H4	H5
C1		1.2012	1.3215	2.2621	1.8436
C2	1.2012		2.5172	1.0631	2.9894
O3	1.3215	2.5172		3.5709	0.9624
H4	2.2621	1.0631	3.5709		4.0439
H5	1.8436	2.9894	0.9624	4.0439

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	174.882		C1	O3	H5	106.590
C2	C1	O3	172.393

All results from a given calculation for HCCOH (ethynol)

using model chemistry: wB97X-D/6-31G*

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	0.134
2	C	-0.188
3	O	-0.626
4	H	0.227
5	H	0.454

	x	y	z	Total
	1.641	-0.796	0.000	1.824
CHELPG
AIM
ESP

	x	y	z
x	1.711	0.223	0.000
y	0.223	5.281	0.000
z	0.000	0.000	1.449

<r²>	40.429
(<r²>)^1/2	6.358