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	hartrees
Energy at 0K	-265.818955
Energy at 298.15K	-265.820651
HF Energy	-265.818955
Nuclear repulsion energy	144.772111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3809	3644	107.77
2	A'	3499	3347	54.39
3	A'	2257	2159	76.23
4	A'	1839	1759	408.06
5	A'	1378	1318	160.83
6	A'	1197	1145	338.75
7	A'	841	805	31.60
8	A'	678	649	49.42
9	A'	602	576	6.54
10	A'	529	506	29.38
11	A'	191	183	6.37
12	A"	785	751	61.98
13	A"	728	696	34.08
14	A"	614	587	96.23
15	A"	261	249	8.36

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.219	-0.939
C3	-0.460	-2.120
O4	1.306	0.793
O5	-0.883	1.311
H6	-0.674	-3.165
H7	1.367	1.760

	C1	C2	C3	O4	O5	H6	H7
C1		1.4439	2.6487	1.3409	1.2069	3.7145	1.8674
C2	1.4439		1.2056	2.3081	2.3460	2.2717	3.1309
C3	2.6487	1.2056		3.4071	3.4575	1.0660	4.2892
O4	1.3409	2.3081	3.4071		2.2488	4.4256	0.9686
O5	1.2069	2.3460	3.4575	2.2488		4.4809	2.2943
H6	3.7145	2.2717	1.0660	4.4256	4.4809		5.3310
H7	1.8674	3.1309	4.2892	0.9686	2.2943	5.3310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.224	C1	O4	H7	106.807
C2	C1	O4	111.901	C2	C1	O5	124.262
C2	C3	H6	179.949	O4	C1	O5	123.837

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

using model chemistry: B1B95/6-31+G**

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	0.340
2	C	0.286
3	C	-0.424
4	O	-0.418
5	O	-0.409
6	H	0.245
7	H	0.380

	x	y	z	Total
	1.251	-1.200	0.000	1.733
CHELPG
AIM
ESP

	x	y	z
x	5.056	0.537	0.000
y	0.537	8.856	0.000
z	0.000	0.000	3.231

<r²>	105.655
(<r²>)^1/2	10.279

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

using model chemistry: B1B95/6-31+G**

States and conformations

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