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	hartrees
Energy at 0K	-265.623259
Energy at 298.15K	-265.624982
HF Energy	-265.623259
Nuclear repulsion energy	144.591113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3617	101.21
2	A'	3499	3365	59.44
3	A'	2256	2169	69.32
4	A'	1854	1783	343.72
5	A'	1394	1340	133.53
6	A'	1210	1164	324.18
7	A'	843	811	32.24
8	A'	693	666	36.05
9	A'	598	575	6.60
10	A'	532	512	27.55
11	A'	192	185	5.24
12	A"	792	761	60.36
13	A"	745	717	18.11
14	A"	614	590	79.77
15	A"	256	246	8.39

Atom	x (Å)	y (Å)
C1	0.000	0.492
C2	-0.209	-0.942
C3	-0.456	-2.127
O4	1.304	0.802
O5	-0.889	1.306
H6	-0.667	-3.179
H7	1.338	1.774

	C1	C2	C3	O4	O5	H6	H7
C1		1.4491	2.6584	1.3403	1.2054	3.7317	1.8530
C2	1.4491		1.2105	2.3086	2.3483	2.2840	3.1255
C3	2.6584	1.2105		3.4168	3.4600	1.0735	4.2935
O4	1.3403	2.3086	3.4168		2.2505	4.4425	0.9726
O5	1.2054	2.3483	3.4600	2.2505		4.4908	2.2762
H6	3.7317	2.2840	1.0735	4.4425	4.4908		5.3437
H7	1.8530	3.1255	4.2935	0.9726	2.2762	5.3437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.537	C1	O4	H7	105.376
C2	C1	O4	111.653	C2	C1	O5	124.165
C2	C3	H6	179.586	O4	C1	O5	124.181

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.025
2	C	0.446
3	C	-0.287
4	O	-0.154
5	O	-0.222
6	H	0.030
7	H	0.161

	x	y	z	Total
	1.227	-0.938	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	4.120	0.746	0.000
y	0.746	8.173	0.000
z	0.000	0.000	2.379

<r²>	105.519
(<r²>)^1/2	10.272

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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