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	hartrees
Energy at 0K	-265.895278
Energy at 298.15K	-265.897028
HF Energy	-265.895278
Nuclear repulsion energy	145.065070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3603	118.75
2	A'	3474	3287	58.25
3	A'	2283	2160	78.17
4	A'	1865	1765	431.64
5	A'	1381	1306	134.95
6	A'	1209	1144	371.40
7	A'	840	795	38.09
8	A'	741	701	39.85
9	A'	618	585	7.30
10	A'	544	515	24.59
11	A'	198	188	6.46
12	A"	789	746	86.15
13	A"	762	721	11.35
14	A"	595	563	96.79
15	A"	244	231	8.99

Atom	x (Å)	y (Å)
C1	0.000	0.493
C2	-0.237	-0.941
C3	-0.474	-2.113
O4	1.310	0.777
O5	-0.865	1.320
H6	-0.687	-3.156
H7	1.394	1.743

	C1	C2	C3	O4	O5	H6	H7
C1		1.4530	2.6487	1.3402	1.1968	3.7132	1.8726
C2	1.4530		1.1962	2.3115	2.3466	2.2607	3.1403
C3	2.6487	1.1962		3.3967	3.4553	1.0646	4.2849
O4	1.3402	2.3115	3.3967		2.2411	4.4113	0.9690
O5	1.1968	2.3466	3.4553	2.2411		4.4799	2.2984
H6	3.7132	2.2607	1.0646	4.4113	4.4799		5.3228
H7	1.8726	3.1403	4.2849	0.9690	2.2984	5.3228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.901	C1	O4	H7	107.286
C2	C1	O4	111.633	C2	C1	O5	124.360
C2	C3	H6	179.960	O4	C1	O5	124.007

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

using model chemistry: M06-2X/TZVP

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	0.192
2	C	-0.168
3	C	0.071
4	O	-0.314
5	O	-0.312
6	H	0.206
7	H	0.325

	x	y	z	Total
	1.214	-1.167	0.000	1.683
CHELPG
AIM
ESP

	x	y	z
x	4.678	0.515	0.000
y	0.515	8.308	0.000
z	0.000	0.000	2.992

<r²>	105.482
(<r²>)^1/2	10.270

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

using model chemistry: M06-2X/TZVP

States and conformations

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