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	hartrees
Energy at 0K	-265.689078
Energy at 298.15K	-265.690774
HF Energy	-265.689078
Nuclear repulsion energy	145.124893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3622	69.87
2	A'	3483	3342	40.86
3	A'	2247	2156	71.47
4	A'	1844	1770	371.06
5	A'	1391	1335	88.61
6	A'	1215	1166	396.58
7	A'	841	807	32.70
8	A'	672	645	41.47
9	A'	609	584	6.58
10	A'	537	516	29.43
11	A'	196	188	5.82
12	A"	794	762	78.51
13	A"	714	685	16.57
14	A"	625	600	101.17
15	A"	245	235	9.02

Atom	x (Å)	y (Å)
C1	0.000	0.489
C2	-0.215	-0.939
C3	-0.465	-2.113
O4	1.304	0.792
O5	-0.880	1.306
H6	-0.679	-3.157
H7	1.368	1.757

	C1	C2	C3	O4	O5	H6	H7
C1		1.4441	2.6434	1.3392	1.2006	3.7090	1.8657
C2	1.4441		1.2005	2.3037	2.3410	2.2663	3.1268
C3	2.6434	1.2005		3.4020	3.4438	1.0658	4.2827
O4	1.3392	2.3037	3.4020		2.2440	4.4197	0.9669
O5	1.2006	2.3410	3.4438	2.2440		4.4675	2.2933
H6	3.7090	2.2663	1.0658	4.4197	4.4675		5.3239
H7	1.8657	3.1268	4.2827	0.9669	2.2933	5.3239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.551	C1	O4	H7	106.885
C2	C1	O4	111.666	C2	C1	O5	124.286
C2	C3	H6	179.543	O4	C1	O5	124.048

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

using model chemistry: HSEh1PBE/6-311G*

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	0.260
2	C	0.066
3	C	-0.215
4	O	-0.492
5	O	-0.308
6	H	0.268
7	H	0.421

	x	y	z	Total
	1.202	-0.966	0.000	1.542
CHELPG
AIM
ESP

	x	y	z
x	4.266	0.704	0.000
y	0.704	8.156	0.000
z	0.000	0.000	2.494

<r²>	104.984
(<r²>)^1/2	10.246

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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