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	hartrees
Energy at 0K	-265.900704
Energy at 298.15K	-265.902369
HF Energy	-265.900704
Nuclear repulsion energy	144.230349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3602	76.87
2	A'	3484	3348	51.46
3	A'	2241	2153	71.85
4	A'	1819	1747	317.52
5	A'	1377	1323	100.42
6	A'	1185	1139	365.99
7	A'	831	799	27.06
8	A'	653	628	42.40
9	A'	601	577	3.42
10	A'	528	508	28.89
11	A'	196	188	4.33
12	A"	773	743	68.47
13	A"	696	669	15.22
14	A"	614	590	92.64
15	A"	263	253	5.67

Atom	x (Å)	y (Å)
C1	0.000	0.489
C2	-0.227	-0.941
C3	-0.473	-2.123
O4	1.319	0.785
O5	-0.879	1.323
H6	-0.693	-3.166
H7	1.376	1.756

	C1	C2	C3	O4	O5	H6	H7
C1		1.4476	2.6540	1.3513	1.2114	3.7201	1.8701
C2	1.4476		1.2072	2.3162	2.3554	2.2736	3.1368
C3	2.6540	1.2072		3.4148	3.4689	1.0665	4.2964
O4	1.3513	2.3162	3.4148		2.2625	4.4333	0.9730
O5	1.2114	2.3554	3.4689	2.2625		4.4924	2.2959
H6	3.7201	2.2736	1.0665	4.4333	4.4924		5.3390
H7	1.8701	3.1368	4.2964	0.9730	2.2959	5.3390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.252	C1	O4	H7	105.992
C2	C1	O4	111.651	C2	C1	O5	124.463
C2	C3	H6	179.851	O4	C1	O5	123.886

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

using model chemistry: B3LYP/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	0.412
2	C	0.353
3	C	-0.391
4	O	-0.461
5	O	-0.429
6	H	0.184
7	H	0.332

	x	y	z	Total
	1.191	-1.079	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	4.031	0.758	0.000
y	0.758	8.136	0.000
z	0.000	0.000	2.183

<r²>	105.726
(<r²>)^1/2	10.282

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

using model chemistry: B3LYP/6-31G**

States and conformations

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