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	hartrees
Energy at 0K	-264.420286
Energy at 298.15K	-264.422047
HF Energy	-264.420286
Nuclear repulsion energy	143.213119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3371	47.40
2	A'	3475	3353	35.46
3	A'	2252	2173	63.24
4	A'	1747	1686	213.11
5	A'	1377	1329	50.60
6	A'	1106	1067	387.58
7	A'	808	780	19.42
8	A'	750	724	41.49
9	A'	607	586	9.86
10	A'	514	496	27.35
11	A'	187	180	5.33
12	A"	831	802	2.48
13	A"	782	754	81.67
14	A"	614	593	123.50
15	A"	284	274	14.01

Atom	x (Å)	y (Å)
C1	0.000	0.479
C2	-0.225	-0.942
C3	-0.542	-2.104
O4	1.352	0.747
O5	-0.861	1.353
H6	-0.799	-3.135
H7	1.471	1.738

	C1	C2	C3	O4	O5	H6	H7
C1		1.4386	2.6395	1.3787	1.2263	3.7014	1.9362
C2	1.4386		1.2048	2.3112	2.3808	2.2671	3.1716
C3	2.6395	1.2048		3.4234	3.4715	1.0624	4.3377
O4	1.3787	2.3112	3.4234		2.2943	4.4385	0.9980
O5	1.2263	2.3808	3.4715	2.2943		4.4882	2.3631
H6	3.7014	2.2671	1.0624	4.4385	4.4882		5.3759
H7	1.9362	3.1716	4.3377	0.9980	2.3631	5.3759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	173.768	C1	O4	H7	108.032
C2	C1	O4	110.227	C2	C1	O5	126.419
C2	C3	H6	178.750	O4	C1	O5	123.353

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

using model chemistry: B3LYP/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	0.485
2	C	0.132
3	C	-0.295
4	O	-0.531
5	O	-0.436
6	H	0.271
7	H	0.374

	x	y	z	Total
	0.949	-0.936	0.000	1.333
CHELPG
AIM
ESP

	x	y	z
x	3.613	1.008	0.000
y	1.008	7.564	0.000
z	0.000	0.000	1.488

<r²>	106.587
(<r²>)^1/2	10.324

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

using model chemistry: B3LYP/3-21G

States and conformations

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