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	hartrees
Energy at 0K	-152.505567
Energy at 298.15K	-152.506111
HF Energy	-152.505567
Nuclear repulsion energy	58.017064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3635	85.53
2	A'	3449	3399	90.89
3	A'	2233	2200	147.79
4	A'	1212	1195	74.40
5	A'	1056	1041	103.42
6	A'	581	573	57.51
7	A'	327	323	8.98
8	A"	503	496	57.40
9	A"	344	339	17.99

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	-0.005	1.328
O3	-0.096	-1.188
H4	0.011	2.393
H5	0.788	-1.586

	C1	C2	O3	H4	H5
C1		1.2071	1.3127	2.2714	1.8801
C2	1.2071		2.5180	1.0643	3.0200
O3	1.3127	2.5180		3.5821	0.9700
H4	2.2714	1.0643	3.5821		4.0534
H5	1.8801	3.0200	0.9700	4.0534

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.915		C1	O3	H5	109.997
C2	C1	O3	175.563

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B97D3/TZVP

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	0.148
2	C	-0.327
3	O	-0.277
4	H	0.147
5	H	0.309

	x	y	z	Total
	1.649	-0.791	0.000	1.829
CHELPG
AIM
ESP

	x	y	z
x	2.315	-0.194	0.000
y	-0.194	6.057	0.000
z	0.000	0.000	2.168

<r²>	40.979
(<r²>)^1/2	6.402