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	hartrees
Energy at 0K	-265.624633
Energy at 298.15K	-265.626189
HF Energy	-265.624633
Nuclear repulsion energy	143.182347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3551	66.17
2	A'	3414	3394	57.91
3	A'	2165	2152	51.54
4	A'	1750	1740	271.92
5	A'	1328	1320	82.30
6	A'	1138	1131	327.89
7	A'	809	804	21.09
8	A'	632	628	34.83
9	A'	566	563	4.15
10	A'	506	504	26.23
11	A'	183	182	4.90
12	A"	751	747	54.04
13	A"	687	683	10.70
14	A"	601	597	72.26
15	A"	246	244	7.34

Atom	x (Å)	y (Å)
C1	0.000	0.491
C2	-0.201	-0.946
C3	-0.466	-2.141
O4	1.323	0.810
O5	-0.903	1.313
H6	-0.694	-3.196
H7	1.336	1.796

	C1	C2	C3	O4	O5	H6	H7
C1		1.4510	2.6721	1.3610	1.2213	3.7517	1.8677
C2	1.4510		1.2232	2.3252	2.3656	2.3033	3.1434
C3	2.6721	1.2232		3.4501	3.4807	1.0801	4.3289
O4	1.3610	2.3252	3.4501		2.2826	4.4850	0.9859
O5	1.2213	2.3656	3.4807	2.2826		4.5137	2.2912
H6	3.7517	2.3033	1.0801	4.4850	4.5137		5.3888
H7	1.8677	3.1434	4.3289	0.9859	2.2912	5.3888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.464	C1	O4	H7	104.328
C2	C1	O4	111.517	C2	C1	O5	124.331
C2	C3	H6	179.693	O4	C1	O5	124.152

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.047
2	C	0.499
3	C	-0.298
4	O	-0.121
5	O	-0.184
6	H	0.002
7	H	0.150

	x	y	z	Total
	1.143	-0.839	0.000	1.418
CHELPG
AIM
ESP

	x	y	z
x	4.371	0.927	0.000
y	0.927	8.782	0.000
z	0.000	0.000	2.412

<r²>	107.036
(<r²>)^1/2	10.346

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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