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	hartrees
Energy at 0K	-152.352353
Energy at 298.15K	-152.352829
Nuclear repulsion energy	57.592485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3536	56.57
2	A'	3450	3400	78.53
3	A'	2241	2209	103.02
4	A'	1232	1214	90.56
5	A'	1071	1056	79.49
6	A'	571	562	43.78
7	A'	330	325	8.44
8	A"	493	486	32.78
9	A"	310	306	23.37

Atom	x (Å)	y (Å)
C1	0.000	0.120
C2	-0.006	1.338
O3	-0.098	-1.197
H4	0.020	2.409
H5	0.803	-1.585

	C1	C2	O3	H4	H5
C1		1.2178	1.3205	2.2892	1.8845
C2	1.2178		2.5363	1.0716	3.0327
O3	1.3205	2.5363		3.6079	0.9812
H4	2.2892	1.0716	3.6079		4.0700
H5	1.8845	3.0327	0.9812	4.0700

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.297		C1	O3	H5	109.030
C2	C1	O3	175.443

All results from a given calculation for HCCOH (ethynol)

using model chemistry: PBEPBE/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	0.128
2	C	-0.165
3	O	-0.578
4	H	0.183
5	H	0.432

	x	y	z	Total
	1.654	-0.795	0.000	1.835
CHELPG
AIM
ESP

	x	y	z
x	1.777	-0.244	0.000
y	-0.244	5.553	0.000
z	0.000	0.000	1.476

<r²>	41.009
(<r²>)^1/2	6.404