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	hartrees
Energy at 0K	-265.664782
Energy at 298.15K	-265.666480
HF Energy	-265.664782
Nuclear repulsion energy	145.127548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3626	70.58
2	A'	3484	3339	41.34
3	A'	2249	2156	72.15
4	A'	1849	1772	371.78
5	A'	1393	1335	93.15
6	A'	1217	1167	391.41
7	A'	842	807	33.74
8	A'	672	644	41.31
9	A'	609	584	6.63
10	A'	537	515	29.60
11	A'	196	188	5.84
12	A"	794	761	78.92
13	A"	715	685	16.53
14	A"	626	600	100.97
15	A"	246	235	9.09

Atom	x (Å)	y (Å)
C1	0.000	0.489
C2	-0.215	-0.939
C3	-0.464	-2.114
O4	1.304	0.793
O5	-0.881	1.305
H6	-0.677	-3.158
H7	1.367	1.758

	C1	C2	C3	O4	O5	H6	H7
C1		1.4446	2.6442	1.3386	1.2005	3.7101	1.8645
C2	1.4446		1.2008	2.3034	2.3412	2.2669	3.1263
C3	2.6442	1.2008		3.4021	3.4443	1.0661	4.2825
O4	1.3386	2.3034	3.4021		2.2436	4.4201	0.9667
O5	1.2005	2.3412	3.4443	2.2436		4.4683	2.2924
H6	3.7101	2.2669	1.0661	4.4201	4.4683		5.3240
H7	1.8645	3.1263	4.2825	0.9667	2.2924	5.3240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.557	C1	O4	H7	106.846
C2	C1	O4	111.657	C2	C1	O5	124.266
C2	C3	H6	179.538	O4	C1	O5	124.078

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

using model chemistry: PBE1PBE/6-311G*

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	0.263
2	C	0.069
3	C	-0.216
4	O	-0.494
5	O	-0.310
6	H	0.266
7	H	0.421

	x	y	z	Total
	1.206	-0.958	0.000	1.541
CHELPG
AIM
ESP

	x	y	z
x	4.261	0.697	0.000
y	0.697	8.140	0.000
z	0.000	0.000	2.493

<r²>	104.983
(<r²>)^1/2	10.246

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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