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	hartrees
Energy at 0K	-264.122381
Energy at 298.15K	-264.124177
HF Energy	-264.122381
Nuclear repulsion energy	143.607008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3403	52.62
2	A'	3506	3365	49.75
3	A'	2269	2177	66.74
4	A'	1782	1710	223.82
5	A'	1398	1341	68.43
6	A'	1131	1085	377.36
7	A'	822	789	24.30
8	A'	768	737	44.25
9	A'	614	589	11.69
10	A'	520	499	29.61
11	A'	188	180	6.01
12	A"	852	818	3.50
13	A"	794	762	88.21
14	A"	624	599	130.55
15	A"	287	275	15.88

Atom	x (Å)	y (Å)
C1	0.000	0.480
C2	-0.223	-0.939
C3	-0.530	-2.104
O4	1.342	0.750
O5	-0.862	1.348
H6	-0.782	-3.138
H7	1.462	1.737

	C1	C2	C3	O4	O5	H6	H7
C1		1.4364	2.6379	1.3690	1.2236	3.7010	1.9280
C2	1.4364		1.2049	2.3023	2.3749	2.2684	3.1620
C3	2.6379	1.2049		3.4132	3.4681	1.0636	4.3268
O4	1.3690	2.3023	3.4132		2.2843	4.4297	0.9943
O5	1.2236	2.3749	3.4681	2.2843		4.4862	2.3568
H6	3.7010	2.2684	1.0636	4.4297	4.4862		5.3660
H7	1.9280	3.1620	4.3268	0.9943	2.3568	5.3660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	174.127	C1	O4	H7	108.291
C2	C1	O4	110.279	C2	C1	O5	126.270
C2	C3	H6	178.903	O4	C1	O5	123.450

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

using model chemistry: PBE1PBE/3-21G*

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	0.516
2	C	0.096
3	C	-0.313
4	O	-0.553
5	O	-0.448
6	H	0.309
7	H	0.393

	x	y	z	Total
	1.003	-0.943	0.000	1.376
CHELPG
AIM
ESP

	x	y	z
x	3.559	0.936	0.000
y	0.936	7.469	0.000
z	0.000	0.000	1.497

<r²>	106.160
(<r²>)^1/2	10.303

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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