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	hartrees
Energy at 0K	-151.914627
Energy at 298.15K	-151.914900
HF Energy	-151.593761
Nuclear repulsion energy	56.669615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3495	48.38
2	A'	3459	3333	54.74
3	A'	2218	2137	40.99
4	A'	1283	1237	125.60
5	A'	981	945	68.85
6	A'	596	574	49.68
7	A'	254	245	10.18
8	A"	507	489	54.23
9	A"	208	200	3.61

Atom	x (Å)	y (Å)
C1	0.000	0.138
C2	-0.167	1.350
O3	0.038	-1.222
H4	-0.250	2.418
H5	0.952	-1.573

	C1	C2	O3	H4	H5
C1		1.2239	1.3606	2.2936	1.9584
C2	1.2239		2.5806	1.0708	3.1307
O3	1.3606	2.5806		3.6515	0.9795
H4	2.2936	1.0708	3.6515		4.1684
H5	1.9584	3.1307	0.9795	4.1684

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	176.560		C1	O3	H5	112.600
C2	C1	O3	173.732

All results from a given calculation for HCCOH (ethynol)

using model chemistry: QCISD/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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