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	hartrees
Energy at 0K	-265.822253
Energy at 298.15K	-265.823987
HF Energy	-265.822253
Nuclear repulsion energy	144.589702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3654	110.53
2	A'	3489	3323	51.33
3	A'	2268	2161	79.04
4	A'	1847	1760	426.94
5	A'	1386	1320	151.71
6	A'	1211	1153	352.73
7	A'	841	801	34.76
8	A'	701	668	50.88
9	A'	607	578	6.71
10	A'	535	510	27.50
11	A'	196	186	6.56
12	A"	787	750	56.63
13	A"	727	692	48.51
14	A"	615	586	93.55
15	A"	260	247	9.55

Atom	x (Å)	y (Å)
C1	0.000	0.487
C2	-0.224	-0.943
C3	-0.455	-2.124
O4	1.308	0.795
O5	-0.879	1.315
H6	-0.722	-3.158
H7	1.365	1.763

	C1	C2	C3	O4	O5	H6	H7
C1		1.4472	2.6504	1.3438	1.2079	3.7157	1.8690
C2	1.4472		1.2037	2.3166	2.3513	2.2704	3.1380
C3	2.6504	1.2037		3.4105	3.4652	1.0677	4.2924
O4	1.3438	2.3166	3.4105		2.2480	4.4438	0.9695
O5	1.2079	2.3513	3.4652	2.2480		4.4760	2.2889
H6	3.7157	2.2704	1.0677	4.4438	4.4760		5.3454
H7	1.8690	3.1380	4.2924	0.9695	2.2889	5.3454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.788	C1	O4	H7	106.667
C2	C1	O4	112.153	C2	C1	O5	124.402
C2	C3	H6	176.663	O4	C1	O5	123.445

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.321
2	C	0.174
3	C	-0.302
4	O	-0.427
5	O	-0.416
6	H	0.265
7	H	0.386

	x	y	z	Total
	1.291	-1.219	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	5.048	0.490	0.000
y	0.490	8.747	0.000
z	0.000	0.000	3.258

<r²>	105.943
(<r²>)^1/2	10.293

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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