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	hartrees
Energy at 0K	-262.949914
Energy at 298.15K	-262.952012
HF Energy	-262.949914
Nuclear repulsion energy	145.251201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3495	107.82
2	A'	3659	3302	48.67
3	A'	2430	2193	96.25
4	A'	1944	1755	360.46
5	A'	1490	1345	106.16
6	A'	1234	1114	454.83
7	A'	936	845	53.12
8	A'	866	782	37.75
9	A'	684	617	15.63
10	A'	566	511	34.34
11	A'	217	196	6.22
12	A"	1028	928	8.29
13	A"	877	791	123.92
14	A"	625	564	170.09
15	A"	327	295	17.66

Atom	x (Å)	y (Å)
C1	0.000	0.482
C2	-0.261	-0.931
C3	-0.534	-2.085
O4	1.328	0.725
O5	-0.826	1.355
H6	-0.769	-3.109
H7	1.520	1.675

	C1	C2	C3	O4	O5	H6	H7
C1		1.4377	2.6221	1.3504	1.2012	3.6732	1.9320
C2	1.4377		1.1852	2.2958	2.3546	2.2365	3.1567
C3	2.6221	1.1852		3.3710	3.4517	1.0513	4.2840
O4	1.3504	2.2958	3.3710		2.2443	4.3708	0.9687
O5	1.2012	2.3546	3.4517	2.2443		4.4643	2.3677
H6	3.6732	2.2365	1.0513	4.3708	4.4643		5.3037
H7	1.9320	3.1567	4.2840	0.9687	2.3677	5.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.162	C1	O4	H7	111.776
C2	C1	O4	110.825	C2	C1	O5	126.096
C2	C3	H6	179.636	O4	C1	O5	123.079

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

using model chemistry: HF/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	0.850
2	C	-0.076
3	C	-0.315
4	O	-0.693
5	O	-0.558
6	H	0.368
7	H	0.425

	x	y	z	Total
	1.048	-1.347	0.000	1.706
CHELPG
AIM
ESP

	x	y	z
x	3.114	0.647	0.000
y	0.647	6.810	0.000
z	0.000	0.000	1.390

<r²>	104.885
(<r²>)^1/2	10.241

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

using model chemistry: HF/3-21G*

States and conformations

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