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	hartrees
Energy at 0K	-48.938930
Energy at 298.15K	-48.940847
HF Energy	-48.938930
Nuclear repulsion energy	74.652863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4093	3676	145.57
2	A'	3665	3291	47.29
3	A'	2425	2178	109.23
4	A'	2004	1799	615.93
5	A'	1489	1337	136.32
6	A'	1334	1198	453.50
7	A'	890	799	48.78
8	A'	797	716	52.99
9	A'	634	569	12.20
10	A'	568	510	27.52
11	A'	196	176	6.55
12	A"	874	784	85.85
13	A"	847	761	37.41
14	A"	635	570	123.04
15	A"	285	256	10.93

Atom	x (Å)	y (Å)
C1	0.000	0.508
C2	-0.234	-0.951
C3	-0.458	-2.151
O4	1.300	0.800
O5	-0.871	1.326
H6	-0.656	-3.195
H7	1.382	1.753

	C1	C2	C3	O4	O5	H6	H7
C1		1.4774	2.6982	1.3320	1.1949	3.7601	1.8602
C2	1.4774		1.2210	2.3276	2.3641	2.2829	3.1500
C3	2.6982	1.2210		3.4348	3.5015	1.0620	4.3159
O4	1.3320	2.3276	3.4348		2.2333	4.4472	0.9564
O5	1.1949	2.3641	3.5015	2.2333		4.5257	2.2933
H6	3.7601	2.2829	1.0620	4.4472	4.5257		5.3505
H7	1.8602	3.1500	4.3159	0.9564	2.2933	5.3505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.560	C1	O4	H7	107.630
C2	C1	O4	111.788	C2	C1	O5	124.083
C2	C3	H6	179.864	O4	C1	O5	124.129

All results from a given calculation for C₃H₂O₂ (Propiolic acid)

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	0.163
2	C	-0.369
3	C	-0.001
4	O	-0.437
5	O	-0.205
6	H	0.362
7	H	0.488

	x	y	z	Total
	1.409	-1.227	0.000	1.868
CHELPG
AIM
ESP

	x	y	z
x	3.897	0.470	0.000
y	0.470	7.845	0.000
z	0.000	0.000	2.507

<r²>	85.207
(<r²>)^1/2	9.231

All results from a given calculation for C3H2O2 (Propiolic acid)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₃H₂O₂ (Propiolic acid)