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	hartrees
Energy at 0K	-262.073392
Energy at 298.15K	-262.074516
HF Energy	-262.073392
Nuclear repulsion energy	138.966632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3288	128.10
2	A'	3540	3234	12.92
3	A'	2271	2075	79.13
4	A'	1763	1611	52.09
5	A'	1407	1285	17.37
6	A'	1153	1053	174.29
7	A'	781	713	18.94
8	A'	691	631	18.93
9	A'	558	510	0.44
10	A'	442	404	18.75
11	A'	166	152	2.95
12	A"	708	646	24.18
13	A"	659	602	42.71
14	A"	630	575	20.01
15	A"	235	214	4.97

Atom	x (Å)	y (Å)
C1	0.000	0.492
C2	-0.262	-0.969
C3	-0.580	-2.148
O4	1.420	0.724
O5	-0.861	1.424
H6	-0.858	-3.200
H7	1.438	1.767

	C1	C2	C3	O4	O5	H6	H7
C1		1.4849	2.7030	1.4388	1.2681	3.7908	1.9214
C2	1.4849		1.2206	2.3869	2.4666	2.3091	3.2213
C3	2.7030	1.2206		3.4998	3.5824	1.0884	4.4042
O4	1.4388	2.3869	3.4998		2.3855	4.5373	1.0431
O5	1.2681	2.4666	3.5824	2.3855		4.6239	2.3237
H6	3.7908	2.3091	1.0884	4.5373	4.6239		5.4718
H7	1.9214	3.2213	4.4042	1.0431	2.3237	5.4718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.071	C1	O4	H7	100.237
C2	C1	O4	109.442	C2	C1	O5	127.090
C2	C3	H6	179.656	O4	C1	O5	123.468

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

using model chemistry: PBEPBE/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	0.166
2	C	-0.051
3	C	-0.106
4	O	-0.169
5	O	-0.171
6	H	0.130
7	H	0.201

	x	y	z	Total
	0.778	-0.106	0.000	0.785
CHELPG
AIM
ESP

	x	y	z
x	2.669	0.977	0.000
y	0.977	6.112	0.000
z	0.000	0.000	0.690

<r²>	110.458
(<r²>)^1/2	10.510

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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