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	hartrees
Energy at 0K	-48.812079
Energy at 298.15K	-48.814004
HF Energy	-48.812079
Nuclear repulsion energy	73.837816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4038	3640	135.44
2	A'	3673	3311	52.71
3	A'	2397	2160	126.81
4	A'	1838	1656	519.66
5	A'	1463	1318	143.93
6	A'	1242	1119	450.13
7	A'	879	792	25.45
8	A'	826	745	61.24
9	A'	640	577	16.61
10	A'	548	494	39.74
11	A'	197	178	8.00
12	A"	888	800	51.27
13	A"	824	743	92.52
14	A"	624	562	200.33
15	A"	298	269	14.59

Atom	x (Å)	y (Å)
C1	0.000	0.492
C2	-0.257	-0.949
C3	-0.503	-2.149
O4	1.330	0.777
O5	-0.861	1.361
H6	-0.714	-3.185
H7	1.519	1.719

	C1	C2	C3	O4	O5	H6	H7
C1		1.4638	2.6887	1.3603	1.2229	3.7461	1.9527
C2	1.4638		1.2252	2.3446	2.3872	2.2826	3.2050
C3	2.6887	1.2252		3.4530	3.5279	1.0574	4.3649
O4	1.3603	2.3446	3.4530		2.2675	4.4585	0.9609
O5	1.2229	2.3872	3.5279	2.2675		4.5483	2.4067
H6	3.7461	2.2826	1.0574	4.4585	4.5483		5.3888
H7	1.9527	3.2050	4.3649	0.9609	2.4067	5.3888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.505	C1	O4	H7	113.421
C2	C1	O4	112.193	C2	C1	O5	125.145
C2	C3	H6	179.897	O4	C1	O5	122.661

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

using model chemistry: HF/CEP-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	0.234
2	C	-0.139
3	C	-0.264
4	O	-0.461
5	O	-0.203
6	H	0.377
7	H	0.455

	x	y	z	Total
	1.322	-1.643	0.000	2.109
CHELPG
AIM
ESP

	x	y	z
x	3.791	0.453	0.000
y	0.453	7.964	0.000
z	0.000	0.000	2.110

<r²>	86.812
(<r²>)^1/2	9.317

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

using model chemistry: HF/CEP-31G

States and conformations

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