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	hartrees
Energy at 0K	-152.469468
Energy at 298.15K	-152.470309
HF Energy	-152.469468
Nuclear repulsion energy	58.077555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3577	113.92
2	A'	3537	3350	91.28
3	A'	2354	2229	110.65
4	A'	1266	1198	110.68
5	A'	1117	1058	89.73
6	A'	674	638	42.93
7	A'	400	379	13.47
8	A"	593	562	52.06
9	A"	464	439	7.11

Atom	x (Å)	y (Å)
C1	0.000	0.124
C2	0.191	1.311
O3	-0.260	-1.164
H4	0.362	2.362
H5	0.573	-1.662

	C1	C2	O3	H4	H5
C1		1.2023	1.3145	2.2668	1.8756
C2	1.2023		2.5162	1.0646	2.9975
O3	1.3145	2.5162		3.5807	0.9699
H4	2.2668	1.0646	3.5807		4.0294
H5	1.8756	2.9975	0.9699	4.0294

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.915		C1	O3	H5	109.458
C2	C1	O3	177.731

All results from a given calculation for HCCOH (ethynol)

using model chemistry: M06-2X/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	0.149
2	C	-0.183
3	O	-0.640
4	H	0.216
5	H	0.458

	x	y	z	Total
	1.636	-0.781	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	1.729	0.336	0.000
y	0.336	5.234	0.000
z	0.000	0.000	1.439

<r²>	0.000
(<r²>)^1/2	0.000