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	hartrees
Energy at 0K	-152.454958
Energy at 298.15K	-152.455527
HF Energy	-152.454958
Nuclear repulsion energy	57.692183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3635	93.06
2	A'	3456	3396	86.93
3	A'	2226	2188	157.94
4	A'	1208	1187	75.02
5	A'	1062	1043	101.29
6	A'	583	573	63.49
7	A'	347	341	9.12
8	A"	500	491	58.87
9	A"	357	351	25.86

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.008	1.337
O3	-0.107	-1.194
H4	0.032	2.405
H5	0.777	-1.600

	C1	C2	O3	H4	H5
C1		1.2164	1.3191	2.2840	1.8877
C2	1.2164		2.5338	1.0676	3.0359
O3	1.3191	2.5338		3.6012	0.9724
H4	2.2840	1.0676	3.6012		4.0729
H5	1.8877	3.0359	0.9724	4.0729

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	174.217		C1	O3	H5	107.231
C2	C1	O3	169.825

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B97D3/6-31+G**

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	-0.237
2	C	0.224
3	O	-0.558
4	H	0.197
5	H	0.374

	x	y	z	Total
	1.645	-0.779	0.000	1.820
CHELPG
AIM
ESP

	x	y	z
x	2.503	-0.119	0.000
y	-0.119	6.312	0.000
z	0.000	0.000	2.445

<r²>	41.436
(<r²>)^1/2	6.437