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	hartrees
Energy at 0K	-265.864230
Energy at 298.15K	-265.865987
HF Energy	-265.864230
Nuclear repulsion energy	145.054268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3804	86.85
2	A'	3475	3475	44.79
3	A'	2272	2272	78.61
4	A'	1885	1885	408.06
5	A'	1393	1393	104.19
6	A'	1229	1229	400.32
7	A'	841	841	40.60
8	A'	713	713	38.18
9	A'	616	616	7.77
10	A'	543	543	27.51
11	A'	199	199	5.88
12	A"	799	799	84.30
13	A"	748	748	19.16
14	A"	627	627	104.55
15	A"	254	254	9.35

Atom	x (Å)	y (Å)
C1	0.000	0.494
C2	-0.226	-0.943
C3	-0.473	-2.115
O4	1.307	0.785
O5	-0.870	1.314
H6	-0.684	-3.160
H7	1.390	1.749

	C1	C2	C3	O4	O5	H6	H7
C1		1.4551	2.6517	1.3387	1.1958	3.7172	1.8729
C2	1.4551		1.1975	2.3103	2.3476	2.2631	3.1405
C3	2.6517	1.1975		3.4030	3.4521	1.0656	4.2902
O4	1.3387	2.3103	3.4030		2.2402	4.4187	0.9678
O5	1.1958	2.3476	3.4521	2.2402		4.4777	2.3016
H6	3.7172	2.2631	1.0656	4.4187	4.4777		5.3292
H7	1.8729	3.1405	4.2902	0.9678	2.3016	5.3292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.027	C1	O4	H7	107.495
C2	C1	O4	111.503	C2	C1	O5	124.362
C2	C3	H6	179.494	O4	C1	O5	124.134

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

using model chemistry: M06-2X/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	0.334
2	C	0.012
3	C	-0.213
4	O	-0.517
5	O	-0.329
6	H	0.284
7	H	0.429

	x	y	z	Total
	1.181	-0.967	0.000	1.526
CHELPG
AIM
ESP

	x	y	z
x	4.183	0.645	0.000
y	0.645	7.889	0.000
z	0.000	0.000	2.472

<r²>	105.316
(<r²>)^1/2	10.262

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

using model chemistry: M06-2X/6-311G*

States and conformations

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