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	hartrees
Energy at 0K	-265.597000
Energy at 298.15K	-265.598703
HF Energy	-265.597000
Nuclear repulsion energy	144.665831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3569	88.47
2	A'	3510	3345	47.63
3	A'	2264	2158	74.89
4	A'	1861	1774	334.51
5	A'	1405	1339	117.91
6	A'	1217	1160	348.46
7	A'	845	805	32.36
8	A'	665	634	45.09
9	A'	606	578	4.71
10	A'	534	509	30.43
11	A'	196	187	4.84
12	A"	786	749	73.37
13	A"	708	674	18.57
14	A"	632	602	94.83
15	A"	261	249	6.68

Atom	x (Å)	y (Å)
C1	0.000	0.490
C2	-0.220	-0.939
C3	-0.462	-2.121
O4	1.308	0.789
O5	-0.882	1.314
H6	-0.678	-3.167
H7	1.358	1.761

	C1	C2	C3	O4	O5	H6	H7
C1		1.4459	2.6512	1.3422	1.2073	3.7191	1.8599
C2	1.4459		1.2061	2.3070	2.3488	2.2744	3.1273
C3	2.6512	1.2061		3.4061	3.4605	1.0682	4.2872
O4	1.3422	2.3070	3.4061		2.2525	4.4267	0.9733
O5	1.2073	2.3488	3.4605	2.2525		4.4858	2.2837
H6	3.7191	2.2744	1.0682	4.4267	4.4858		5.3320
H7	1.8599	3.1273	4.2872	0.9733	2.2837	5.3320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.148	C1	O4	H7	105.776
C2	C1	O4	111.621	C2	C1	O5	124.325
C2	C3	H6	179.929	O4	C1	O5	124.054

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.445
2	C	0.309
3	C	-0.461
4	O	-0.558
5	O	-0.430
6	H	0.259
7	H	0.437

	x	y	z	Total
	1.215	-1.048	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	3.979	0.696	0.000
y	0.696	7.992	0.000
z	0.000	0.000	2.178

<r²>	105.199
(<r²>)^1/2	10.257

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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