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	hartrees
Energy at 0K	-49.954774
Energy at 298.15K	-49.956656
HF Energy	-49.954774
Nuclear repulsion energy	73.095376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3524	52.33
2	A'	3445	3357	45.31
3	A'	2180	2125	94.94
4	A'	1645	1603	322.27
5	A'	1324	1290	73.68
6	A'	1102	1074	406.78
7	A'	798	778	54.82
8	A'	797	776	34.92
9	A'	605	590	7.00
10	A'	497	485	34.27
11	A'	216	211	6.75
12	A"	863	841	34.06
13	A"	751	732	75.96
14	A"	608	593	142.35
15	A"	338	330	15.22

Atom	x (Å)	y (Å)
C1	0.000	0.480
C2	-0.260	-0.948
C3	-0.529	-2.139
O4	1.367	0.757
O5	-0.868	1.379
H6	-0.767	-3.179
H7	1.510	1.732

	C1	C2	C3	O4	O5	H6	H7
C1		1.4518	2.6720	1.3946	1.2496	3.7384	1.9614
C2	1.4518		1.2207	2.3569	2.4053	2.2874	3.2119
C3	2.6720	1.2207		3.4612	3.5346	1.0666	4.3748
O4	1.3946	2.3569	3.4612		2.3197	4.4770	0.9852
O5	1.2496	2.4053	3.5346	2.3197		4.5589	2.4040
H6	3.7384	2.2874	1.0666	4.4770	4.5589		5.4128
H7	1.9614	3.2119	4.3748	0.9852	2.4040	5.4128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.637	C1	O4	H7	109.816
C2	C1	O4	111.781	C2	C1	O5	125.680
C2	C3	H6	179.762	O4	C1	O5	122.538

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

using model chemistry: B3LYP/CEP-121G

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	0.119
2	C	1.100
3	C	-1.471
4	O	-0.354
5	O	-0.122
6	H	0.335
7	H	0.393

	x	y	z	Total
	1.051	-1.478	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	4.600	0.788	0.000
y	0.788	8.859	0.000
z	0.000	0.000	2.519

<r²>	87.199
(<r²>)^1/2	9.338

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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