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	hartrees
Energy at 0K	-151.686116
Energy at 298.15K	-151.687229
Nuclear repulsion energy	59.047858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4133	3742	160.17
2	A'	3659	3313	98.27
3	A'	2477	2243	128.41
4	A'	1376	1246	121.11
5	A'	1166	1056	84.34
6	A'	793	718	48.96
7	A'	488	442	13.95
8	A"	693	627	71.89
9	A"	554	502	0.55

Atom	x (Å)	y (Å)
C1	0.000	0.126
C2	0.216	1.285
O3	-0.277	-1.142
H4	0.405	2.320
H5	0.516	-1.653

	C1	C2	O3	H4	H5
C1		1.1783	1.2978	2.2309	1.8526
C2	1.1783		2.4757	1.0527	2.9529
O3	1.2978	2.4757		3.5283	0.9437
H4	2.2309	1.0527	3.5283		3.9747
H5	1.8526	2.9529	0.9437	3.9747

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.786		C1	O3	H5	110.485
C2	C1	O3	178.230

All results from a given calculation for HCCOH (ethynol)

using model chemistry: HF/6-31G(2df,p)

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	0.273
2	C	-0.368
3	O	-0.516
4	H	0.246
5	H	0.366

	x	y	z	Total
	1.503	-0.762	0.000	1.685
CHELPG
AIM
ESP

	x	y	z
x	2.091	0.346	0.000
y	0.346	4.961	0.000
z	0.000	0.000	1.881

<r²>	39.619
(<r²>)^1/2	6.294