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	hartrees
Energy at 0K	-265.893389
Energy at 298.15K	-265.895038
HF Energy	-265.893389
Nuclear repulsion energy	144.197753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3536	72.61
2	A'	3491	3352	46.13
3	A'	2243	2154	72.22
4	A'	1820	1748	318.66
5	A'	1382	1327	85.11
6	A'	1192	1144	378.67
7	A'	831	798	26.49
8	A'	645	620	42.93
9	A'	601	578	3.27
10	A'	528	508	29.17
11	A'	197	189	4.30
12	A"	774	743	70.11
13	A"	687	659	13.40
14	A"	623	598	95.84
15	A"	263	253	5.55

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.227	-0.941
C3	-0.475	-2.122
O4	1.320	0.783
O5	-0.878	1.323
H6	-0.696	-3.166
H7	1.376	1.758

	C1	C2	C3	O4	O5	H6	H7
C1		1.4471	2.6532	1.3524	1.2114	3.7203	1.8721
C2	1.4471		1.2069	2.3164	2.3557	2.2743	3.1391
C3	2.6532	1.2069		3.4151	3.4686	1.0674	4.2991
O4	1.3524	2.3164	3.4151		2.2630	4.4343	0.9766
O5	1.2114	2.3557	3.4686	2.2630		4.4931	2.2950
H6	3.7203	2.2743	1.0674	4.4343	4.4931		5.3426
H7	1.8721	3.1391	4.2991	0.9766	2.2950	5.3426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.163	C1	O4	H7	105.866
C2	C1	O4	111.628	C2	C1	O5	124.530
C2	C3	H6	179.936	O4	C1	O5	123.842

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

using model chemistry: B3LYP/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
	1.167	-1.089	0.000	1.596
CHELPG
AIM
ESP

	x	y	z
x	4.020	0.757	0.000
y	0.757	8.102	0.000
z	0.000	0.000	2.164

<r²>	105.747
(<r²>)^1/2	10.283

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

using model chemistry: B3LYP/6-31G*

States and conformations

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