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	hartrees
Energy at 0K	-264.365308
Energy at 298.15K	-264.366897
HF Energy	-264.365308
Nuclear repulsion energy	141.778611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3393	44.04
2	A'	3294	3273	14.09
3	A'	2168	2154	48.99
4	A'	1660	1649	171.60
5	A'	1321	1312	25.56
6	A'	1040	1033	360.53
7	A'	773	768	10.55
8	A'	685	680	39.26
9	A'	578	574	6.96
10	A'	489	486	24.47
11	A'	181	180	4.94
12	A"	767	762	0.63
13	A"	739	734	70.70
14	A"	602	599	106.36
15	A"	270	268	12.78

Atom	x (Å)	y (Å)
C1	0.000	0.479
C2	-0.214	-0.950
C3	-0.561	-2.115
O4	1.376	0.753
O5	-0.874	1.359
H6	-0.832	-3.149
H7	1.466	1.762

	C1	C2	C3	O4	O5	H6	H7
C1		1.4447	2.6538	1.4026	1.2400	3.7218	1.9486
C2	1.4447		1.2158	2.3295	2.4013	2.2842	3.1902
C3	2.6538	1.2158		3.4609	3.4878	1.0687	4.3752
O4	1.4026	2.3295	3.4609		2.3293	4.4833	1.0129
O5	1.2400	2.4013	3.4878	2.3293		4.5078	2.3747
H6	3.7218	2.2842	1.0687	4.4833	4.5078		5.4222
H7	1.9486	3.1902	4.3752	1.0129	2.3747	5.4222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	171.889	C1	O4	H7	106.434
C2	C1	O4	109.786	C2	C1	O5	126.701
C2	C3	H6	178.070	O4	C1	O5	123.513

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

using model chemistry: BLYP/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	0.391
2	C	0.170
3	C	-0.273
4	O	-0.476
5	O	-0.401
6	H	0.237
7	H	0.351

	x	y	z	Total
	0.881	-0.817	0.000	1.202
CHELPG
AIM
ESP

	x	y	z
x	3.863	1.209	0.000
y	1.209	8.028	0.000
z	0.000	0.000	1.524

<r²>	108.145
(<r²>)^1/2	10.399

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

using model chemistry: BLYP/3-21G*

States and conformations

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