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	hartrees
Energy at 0K	-265.599246
Energy at 298.15K	-265.600737
HF Energy	-265.599246
Nuclear repulsion energy	143.267719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3507	55.29
2	A'	3420	3372	47.13
3	A'	2172	2141	57.57
4	A'	1756	1731	265.88
5	A'	1340	1321	70.31
6	A'	1146	1129	348.88
7	A'	811	800	19.93
8	A'	591	583	35.76
9	A'	569	561	9.44
10	A'	508	501	29.92
11	A'	186	184	4.31
12	A"	746	736	64.35
13	A"	635	626	0.95
14	A"	610	601	98.62
15	A"	249	245	5.20

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.213	-0.943
C3	-0.473	-2.134
O4	1.328	0.796
O5	-0.896	1.321
H6	-0.699	-3.185
H7	1.355	1.782

	C1	C2	C3	O4	O5	H6	H7
C1		1.4468	2.6644	1.3632	1.2232	3.7391	1.8738
C2	1.4468		1.2191	2.3235	2.3647	2.2942	3.1441
C3	2.6644	1.2191		3.4393	3.4808	1.0751	4.3219
O4	1.3632	2.3235	3.4393		2.2847	4.4677	0.9865
O5	1.2232	2.3647	3.4808	2.2847		4.5102	2.2975
H6	3.7391	2.2942	1.0751	4.4677	4.5102		5.3755
H7	1.8738	3.1441	4.3219	0.9865	2.2975	5.3755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.144	C1	O4	H7	104.636
C2	C1	O4	111.523	C2	C1	O5	124.460
C2	C3	H6	179.865	O4	C1	O5	124.017

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

using model chemistry: PBEPBE/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	0.347
2	C	0.374
3	C	-0.448
4	O	-0.508
5	O	-0.395
6	H	0.220
7	H	0.409

	x	y	z	Total
	1.135	-0.970	0.000	1.493
CHELPG
AIM
ESP

	x	y	z
x	4.223	0.864	0.000
y	0.864	8.569	0.000
z	0.000	0.000	2.210

<r²>	106.676
(<r²>)^1/2	10.328

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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