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	hartrees
Energy at 0K	-264.351790
Energy at 298.15K	-264.353795
HF Energy	-264.351790
Nuclear repulsion energy	144.326341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4024	3621	137.31
2	A'	3678	3310	47.51
3	A'	2401	2161	119.41
4	A'	1863	1677	532.34
5	A'	1460	1314	140.02
6	A'	1234	1111	444.31
7	A'	876	788	26.02
8	A'	862	776	55.70
9	A'	671	604	14.46
10	A'	557	501	43.61
11	A'	223	201	8.62
12	A"	915	823	27.59
13	A"	838	754	125.11
14	A"	620	558	186.45
15	A"	304	273	17.18

Atom	x (Å)	y (Å)
C1	0.000	0.482
C2	-0.267	-0.937
C3	-0.510	-2.109
O4	1.327	0.752
O5	-0.845	1.354
H6	-0.722	-3.142
H7	1.534	1.686

	C1	C2	C3	O4	O5	H6	H7
C1		1.4446	2.6415	1.3537	1.2137	3.6959	1.9498
C2	1.4446		1.1970	2.3223	2.3626	2.2515	3.1821
C3	2.6415	1.1970		3.3999	3.4792	1.0545	4.3109
O4	1.3537	2.3223	3.3999		2.2535	4.4001	0.9571
O5	1.2137	2.3626	3.4792	2.2535		4.4976	2.4020
H6	3.6959	2.2515	1.0545	4.4001	4.4976		5.3295
H7	1.9498	3.1821	4.3109	0.9571	2.4020	5.3295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.951	C1	O4	H7	113.983
C2	C1	O4	112.135	C2	C1	O5	125.213
C2	C3	H6	179.897	O4	C1	O5	122.651

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

using model chemistry: HF/LANL2DZ

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	0.468
2	C	0.048
3	C	-0.281
4	O	-0.584
5	O	-0.375
6	H	0.277
7	H	0.447

	x	y	z	Total
	1.285	-1.612	0.000	2.062
CHELPG
AIM
ESP

	x	y	z
x	3.739	0.417	0.000
y	0.417	7.578	0.000
z	0.000	0.000	2.053

<r²>	106.643
(<r²>)^1/2	10.327

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

using model chemistry: HF/LANL2DZ

States and conformations

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