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	hartrees
Energy at 0K	-152.540458
Energy at 298.15K	-152.541005
Nuclear repulsion energy	57.754220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3564	39.65
2	A'	3407	3399	71.33
3	A'	2210	2204	116.97
4	A'	1239	1236	101.13
5	A'	1041	1039	84.48
6	A'	571	569	50.26
7	A'	350	349	9.79
8	A"	492	490	39.57
9	A"	347	346	25.66

Atom	x (Å)	y (Å)
C1	0.000	0.124
C2	-0.019	1.333
O3	-0.085	-1.194
H4	-0.009	2.401
H5	0.807	-1.594

	C1	C2	O3	H4	H5
C1		1.2096	1.3204	2.2774	1.8975
C2	1.2096		2.5280	1.0679	3.0412
O3	1.3204	2.5280		3.5958	0.9779
H4	2.2774	1.0679	3.5958		4.0771
H5	1.8975	3.0412	0.9779	4.0771

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.536		C1	O3	H5	110.415
C2	C1	O3	175.384

All results from a given calculation for HCCOH (ethynol)

using model chemistry: BLYP/6-311G*

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	0.119
2	C	-0.254
3	O	-0.484
4	H	0.216
5	H	0.403

	x	y	z	Total
	1.720	-0.812	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	2.048	-0.285	0.000
y	-0.285	5.741	0.000
z	0.000	0.000	1.792

<r²>	0.000
(<r²>)^1/2	0.000