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	hartrees
Energy at 0K	-265.810551
Energy at 298.15K	-265.812344
HF Energy	-265.810551
Nuclear repulsion energy	142.890650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3472	56.27
2	A'	3505	3372	47.74
3	A'	2245	2160	88.24
4	A'	1712	1647	273.06
5	A'	1366	1314	82.92
6	A'	1132	1089	388.35
7	A'	825	794	10.67
8	A'	739	711	54.08
9	A'	626	602	8.54
10	A'	521	501	33.09
11	A'	205	197	5.10
12	A"	788	759	0.11
13	A"	763	734	95.23
14	A"	627	603	146.26
15	A"	290	279	9.65

Atom	x (Å)	y (Å)
C1	0.000	0.475
C2	-0.249	-0.938
C3	-0.515	-2.120
O4	1.348	0.759
O5	-0.866	1.357
H6	-0.754	-3.158
H7	1.480	1.733

	C1	C2	C3	O4	O5	H6	H7
C1		1.4341	2.6453	1.3779	1.2362	3.7103	1.9424
C2	1.4341		1.2119	2.3302	2.3761	2.2773	3.1813
C3	2.6453	1.2119		3.4295	3.4944	1.0654	4.3388
O4	1.3779	2.3302	3.4295		2.2935	4.4458	0.9827
O5	1.2362	2.3761	3.4944	2.2935		4.5164	2.3757
H6	3.7103	2.2773	1.0654	4.4458	4.5164		5.3772
H7	1.9424	3.1813	4.3388	0.9827	2.3757	5.3772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.297	C1	O4	H7	109.600
C2	C1	O4	111.907	C2	C1	O5	125.535
C2	C3	H6	179.741	O4	C1	O5	122.558

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	0.394
2	C	0.217
3	C	-0.379
4	O	-0.530
5	O	-0.366
6	H	0.265
7	H	0.400

	x	y	z	Total
	1.042	-1.340	0.000	1.698
CHELPG
AIM
ESP

	x	y	z
x	4.009	0.789	0.000
y	0.789	8.128	0.000
z	0.000	0.000	1.813

<r²>	107.266
(<r²>)^1/2	10.357

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)