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	hartrees
Energy at 0K	-263.024502
Energy at 298.15K	-263.026203
HF Energy	-263.024502
Nuclear repulsion energy	143.613629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3355	62.13
2	A'	3373	3318	40.31
3	A'	2217	2181	54.03
4	A'	1738	1709	173.39
5	A'	1362	1339	68.22
6	A'	1090	1072	320.75
7	A'	816	803	21.05
8	A'	704	693	43.37
9	A'	592	582	14.45
10	A'	504	496	32.16
11	A'	183	180	6.50
12	A"	807	793	3.84
13	A"	752	740	87.85
14	A"	633	622	110.30
15	A"	275	270	16.25

Atom	x (Å)	y (Å)
C1	0.000	0.474
C2	-0.194	-0.939
C3	-0.511	-2.107
O4	1.333	0.773
O5	-0.884	1.327
H6	-0.771	-3.148
H7	1.410	1.780

	C1	C2	C3	O4	O5	H6	H7
C1		1.4258	2.6307	1.3661	1.2284	3.7031	1.9218
C2	1.4258		1.2103	2.2940	2.3684	2.2835	3.1563
C3	2.6307	1.2103		3.4198	3.4537	1.0733	4.3353
O4	1.3661	2.2940	3.4198		2.2848	4.4502	1.0092
O5	1.2284	2.3684	3.4537	2.2848		4.4764	2.3382
H6	3.7031	2.2835	1.0733	4.4502	4.4764		5.3888
H7	1.9218	3.1563	4.3353	1.0092	2.3382	5.3888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	172.612	C1	O4	H7	107.054
C2	C1	O4	110.482	C2	C1	O5	126.166
C2	C3	H6	178.799	O4	C1	O5	123.352

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

using model chemistry: LSDA/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	0.352
2	C	0.162
3	C	-0.314
4	O	-0.487
5	O	-0.381
6	H	0.285
7	H	0.383

	x	y	z	Total
	1.036	-0.725	0.000	1.264
CHELPG
AIM
ESP

	x	y	z
x	3.695	1.072	0.000
y	1.072	7.878	0.000
z	0.000	0.000	1.529

<r²>	105.853
(<r²>)^1/2	10.289

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

using model chemistry: LSDA/3-21G

States and conformations

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