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	hartrees
Energy at 0K	-262.092889
Energy at 298.15K	-262.094250
HF Energy	-262.092889
Nuclear repulsion energy	140.642706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3342	10.02
2	A'	3713	3275	138.39
3	A'	2395	2113	97.42
4	A'	1870	1649	69.91
5	A'	1493	1317	28.46
6	A'	1243	1097	200.31
7	A'	822	725	25.10
8	A'	777	685	17.61
9	A'	598	527	1.25
10	A'	474	418	20.91
11	A'	182	161	2.70
12	A"	787	695	18.05
13	A"	697	615	17.98
14	A"	635	560	64.34
15	A"	258	228	4.73

Atom	x (Å)	y (Å)
C1	0.000	0.492
C2	-0.278	-0.962
C3	-0.560	-2.133
O4	1.394	0.719
O5	-0.844	1.415
H6	-0.809	-3.185
H7	1.435	1.741

	C1	C2	C3	O4	O5	H6	H7
C1		1.4805	2.6843	1.4119	1.2502	3.7646	1.9020
C2	1.4805		1.2045	2.3703	2.4434	2.2850	3.1996
C3	2.6843	1.2045		3.4568	3.5592	1.0805	4.3572
O4	1.4119	2.3703	3.4568		2.3429	4.4817	1.0228
O5	1.2502	2.4434	3.5592	2.3429		4.5996	2.3014
H6	3.7646	2.2850	1.0805	4.4817	4.5996		5.4122
H7	1.9020	3.1996	4.3572	1.0228	2.3014	5.4122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.248	C1	O4	H7	101.541
C2	C1	O4	110.043	C2	C1	O5	126.759
C2	C3	H6	179.739	O4	C1	O5	123.198

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

using model chemistry: PBE1PBE/STO-3G

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	0.210
2	C	-0.051
3	C	-0.103
4	O	-0.207
5	O	-0.195
6	H	0.133
7	H	0.213

	x	y	z	Total
	0.739	-0.259	0.000	0.783
CHELPG
AIM
ESP

	x	y	z
x	2.458	0.793	0.000
y	0.793	5.671	0.000
z	0.000	0.000	0.660

<r²>	108.603
(<r²>)^1/2	10.421

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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