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	hartrees
Energy at 0K	-266.003310
Energy at 298.15K	-266.004965
HF Energy	-266.003310
Nuclear repulsion energy	144.674149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3603	92.15
2	A'	3471	3351	56.82
3	A'	2233	2156	67.85
4	A'	1789	1727	381.79
5	A'	1354	1307	85.53
6	A'	1166	1125	406.72
7	A'	825	796	25.17
8	A'	693	669	42.54
9	A'	606	585	5.76
10	A'	532	513	24.66
11	A'	195	188	6.33
12	A"	771	745	73.79
13	A"	719	694	15.10
14	A"	585	565	91.92
15	A"	233	225	8.23

Atom	x (Å)	y (Å)
C1	0.000	0.487
C2	-0.229	-0.939
C3	-0.479	-2.112
O4	1.318	0.782
O5	-0.874	1.316
H6	-0.701	-3.152
H7	1.394	1.750

	C1	C2	C3	O4	O5	H6	H7
C1		1.4443	2.6432	1.3509	1.2046	3.7063	1.8811
C2	1.4443		1.1997	2.3143	2.3457	2.2631	3.1409
C3	2.6432	1.1997		3.4072	3.4512	1.0634	4.2928
O4	1.3509	2.3143	3.4072		2.2562	4.4224	0.9710
O5	1.2046	2.3457	3.4512	2.2562		4.4719	2.3089
H6	3.7063	2.2631	1.0634	4.4224	4.4719		5.3314
H7	1.8811	3.1409	4.2928	0.9710	2.3089	5.3314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.067	C1	O4	H7	107.086
C2	C1	O4	111.734	C2	C1	O5	124.384
C2	C3	H6	179.995	O4	C1	O5	123.882

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

using model chemistry: B3LYP/TZVP

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	0.121
2	C	-0.081
3	C	0.007
4	O	-0.266
5	O	-0.274
6	H	0.190
7	H	0.302

	x	y	z	Total
	1.199	-1.176	0.000	1.680
CHELPG
AIM
ESP

	x	y	z
x	4.862	0.641	0.000
y	0.641	8.733	0.000
z	0.000	0.000	3.051

<r²>	105.808
(<r²>)^1/2	10.286

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

using model chemistry: B3LYP/TZVP

States and conformations

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