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	hartrees
Energy at 0K	-265.671276
Energy at 298.15K	-265.672780
HF Energy	-265.671276
Nuclear repulsion energy	143.741796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3555	44.52
2	A'	3396	3360	40.53
3	A'	2159	2137	54.94
4	A'	1745	1726	300.29
5	A'	1331	1317	50.73
6	A'	1141	1129	387.60
7	A'	808	800	21.15
8	A'	604	597	42.33
9	A'	577	571	2.86
10	A'	513	508	28.59
11	A'	186	184	5.34
12	A"	754	746	71.12
13	A"	648	641	2.34
14	A"	603	597	101.94
15	A"	229	227	7.37

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.210	-0.943
C3	-0.475	-2.126
O4	1.324	0.798
O5	-0.893	1.313
H6	-0.704	-3.175
H7	1.369	1.777

	C1	C2	C3	O4	O5	H6	H7
C1		1.4458	2.6568	1.3594	1.2160	3.7292	1.8807
C2	1.4458		1.2129	2.3197	2.3570	2.2857	3.1449
C3	2.6568	1.2129		3.4329	3.4647	1.0728	4.3170
O4	1.3594	2.3197	3.4329		2.2756	4.4597	0.9802
O5	1.2160	2.3570	3.4647	2.2756		4.4916	2.3094
H6	3.7292	2.2857	1.0728	4.4597	4.4916		5.3678
H7	1.8807	3.1449	4.3170	0.9802	2.3094	5.3678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.721	C1	O4	H7	105.864
C2	C1	O4	111.533	C2	C1	O5	124.402
C2	C3	H6	179.681	O4	C1	O5	124.065

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

using model chemistry: PBEPBE/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	0.199
2	C	0.093
3	C	-0.217
4	O	-0.451
5	O	-0.271
6	H	0.249
7	H	0.398

	x	y	z	Total
	1.122	-0.894	0.000	1.434
CHELPG
AIM
ESP

	x	y	z
x	4.539	0.874	0.000
y	0.874	8.745	0.000
z	0.000	0.000	2.544

<r²>	106.482
(<r²>)^1/2	10.319

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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