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	hartrees
Energy at 0K	-265.713258
Energy at 298.15K	-265.715103
HF Energy	-265.713258
Nuclear repulsion energy	143.534876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3504	71.43
2	A'	3527	3364	47.07
3	A'	2270	2165	91.67
4	A'	1751	1670	290.20
5	A'	1389	1324	112.58
6	A'	1152	1099	366.33
7	A'	840	801	15.00
8	A'	767	732	54.50
9	A'	633	604	9.86
10	A'	525	501	35.93
11	A'	206	197	5.57
12	A"	816	778	2.10
13	A"	779	743	98.87
14	A"	639	609	151.96
15	A"	292	279	10.94

Atom	x (Å)	y (Å)
C1	0.000	0.474
C2	-0.245	-0.935
C3	-0.505	-2.116
O4	1.336	0.761
O5	-0.865	1.349
H6	-0.737	-3.154
H7	1.469	1.730

	C1	C2	C3	O4	O5	H6	H7
C1		1.4309	2.6390	1.3664	1.2304	3.7026	1.9325
C2	1.4309		1.2087	2.3189	2.3672	2.2726	3.1689
C3	2.6390	1.2087		3.4153	3.4838	1.0639	4.3227
O4	1.3664	2.3189	3.4153		2.2784	4.4301	0.9780
O5	1.2304	2.3672	3.4838	2.2784		4.5051	2.3651
H6	3.7026	2.2726	1.0639	4.4301	4.5051		5.3592
H7	1.9325	3.1689	4.3227	0.9780	2.3651	5.3592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.465	C1	O4	H7	109.930
C2	C1	O4	111.971	C2	C1	O5	125.457
C2	C3	H6	179.769	O4	C1	O5	122.573

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

using model chemistry: B1B95/6-31G

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	0.425
2	C	0.184
3	C	-0.394
4	O	-0.548
5	O	-0.373
6	H	0.291
7	H	0.415

	x	y	z	Total
	1.078	-1.325	0.000	1.708
CHELPG
AIM
ESP

	x	y	z
x	3.940	0.716	0.000
y	0.716	7.969	0.000
z	0.000	0.000	1.815

<r²>	106.482
(<r²>)^1/2	10.319

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

using model chemistry: B1B95/6-31G

States and conformations

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