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	hartrees
Energy at 0K	-265.893388
Energy at 298.15K	-265.895038
HF Energy	-265.893388
Nuclear repulsion energy	144.194934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3526	72.58
2	A'	3491	3344	46.14
3	A'	2242	2148	72.25
4	A'	1820	1744	318.73
5	A'	1382	1324	85.13
6	A'	1191	1141	378.57
7	A'	831	796	26.50
8	A'	645	618	42.94
9	A'	601	576	3.24
10	A'	528	506	29.22
11	A'	197	188	4.30
12	A"	774	742	69.89
13	A"	687	658	13.48
14	A"	622	596	95.99
15	A"	264	253	5.57

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.228	-0.941
C3	-0.476	-2.122
O4	1.320	0.783
O5	-0.877	1.324
H6	-0.697	-3.166
H7	1.376	1.758

	C1	C2	C3	O4	O5	H6	H7
C1		1.4472	2.6533	1.3525	1.2114	3.7204	1.8724
C2	1.4472		1.2069	2.3164	2.3558	2.2743	3.1393
C3	2.6533	1.2069		3.4150	3.4688	1.0674	4.2992
O4	1.3525	2.3164	3.4150		2.2630	4.4342	0.9766
O5	1.2114	2.3558	3.4688	2.2630		4.4934	2.2953
H6	3.7204	2.2743	1.0674	4.4342	4.4934		5.3427
H7	1.8724	3.1393	4.2992	0.9766	2.2953	5.3427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.178	C1	O4	H7	105.883
C2	C1	O4	111.621	C2	C1	O5	124.540
C2	C3	H6	179.913	O4	C1	O5	123.839

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

using model chemistry: B3LYPultrafine/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	0.406
2	C	0.379
3	C	-0.454
4	O	-0.544
5	O	-0.426
6	H	0.219
7	H	0.419

	x	y	z	Total
	1.166	-1.089	0.000	1.596
CHELPG
AIM
ESP

	x	y	z
x	4.020	0.758	0.000
y	0.758	8.102	0.000
z	0.000	0.000	2.164

<r²>	105.752
(<r²>)^1/2	10.284

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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