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	hartrees
Energy at 0K	-265.732457
Energy at 298.15K	-265.733953
HF Energy	-265.732457
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3522	55.62
2	A'	3438	3371	38.45
3	A'	2180	2137	59.24
4	A'	1757	1723	282.06
5	A'	1345	1319	60.77
6	A'	1147	1125	380.35
7	A'	810	794	18.52
8	A'	598	586	33.65
9	A'	571	560	10.24
10	A'	513	503	28.58
11	A'	185	181	4.08
12	A"	749	735	66.44
13	A"	640	628	0.32
14	A"	608	596	101.37
15	A"	245	240	5.04

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.217	-0.943
C3	-0.478	-2.130
O4	1.329	0.792
O5	-0.891	1.322
H6	-0.707	-3.176
H7	1.368	1.772

	C1	C2	C3	O4	O5	H6	H7
C1		1.4471	2.6617	1.3634	1.2197	3.7324	1.8762
C2	1.4471		1.2160	2.3234	2.3623	2.2872	3.1434
C3	2.6617	1.2160		3.4359	3.4762	1.0712	4.3170
O4	1.3634	2.3234	3.4359		2.2820	4.4607	0.9809
O5	1.2197	2.3623	3.4762	2.2820		4.5017	2.3032
H6	3.7324	2.2872	1.0712	4.4607	4.5017		5.3664
H7	1.8762	3.1434	4.3170	0.9809	2.3032	5.3664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.516	C1	O4	H7	105.288
C2	C1	O4	111.592	C2	C1	O5	124.288
C2	C3	H6	171.842	O4	C1	O5	124.120

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

using model chemistry: B97D3/6-31G*

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	0.384
2	C	0.360
3	C	-0.436
4	O	-0.525
5	O	-0.412
6	H	0.218
7	H	0.411

	x	y	z	Total
	1.133	-1.025	0.000	1.528
CHELPG
AIM
ESP

	x	y	z
x	4.194	0.853	0.000
y	0.853	8.495	0.000
z	0.000	0.000	2.206

<r²>	106.452
(<r²>)^1/2	10.318

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

using model chemistry: B97D3/6-31G*

States and conformations

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