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	hartrees
Energy at 0K	-265.905689
Energy at 298.15K	-265.907403
HF Energy	-265.905689
Nuclear repulsion energy	145.134058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3649	96.24
2	A'	3480	3323	54.84
3	A'	2268	2166	74.06
4	A'	1843	1760	415.50
5	A'	1383	1321	119.93
6	A'	1204	1149	378.48
7	A'	836	799	36.02
8	A'	725	692	42.23
9	A'	614	586	7.04
10	A'	540	516	24.35
11	A'	197	188	6.59
12	A"	784	749	68.69
13	A"	734	701	27.95
14	A"	598	571	90.05
15	A"	236	225	9.99

Atom	x (Å)	y (Å)
C1	0.000	0.485
C2	-0.226	-0.941
C3	-0.459	-2.112
O4	1.306	0.791
O5	-0.874	1.309
H6	-0.710	-3.147
H7	1.363	1.756

	C1	C2	C3	O4	O5	H6	H7
C1		1.4442	2.6382	1.3412	1.2009	3.7013	1.8634
C2	1.4442		1.1945	2.3120	2.3417	2.2587	3.1304
C3	2.6382	1.1945		3.3977	3.4468	1.0647	4.2763
O4	1.3412	2.3120	3.3977		2.2405	4.4240	0.9673
O5	1.2009	2.3417	3.4468	2.2405		4.4595	2.2806
H6	3.7013	2.2587	1.0647	4.4240	4.4595		5.3236
H7	1.8634	3.1304	4.2763	0.9673	2.2806	5.3236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.740	C1	O4	H7	106.521
C2	C1	O4	112.158	C2	C1	O5	124.320
C2	C3	H6	177.622	O4	C1	O5	123.523

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

using model chemistry: wB97X-D/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	0.143
2	C	-0.072
3	C	-0.018
4	O	-0.268
5	O	-0.286
6	H	0.188
7	H	0.313

	x	y	z	Total
	1.273	-1.117	0.000	1.693
CHELPG
AIM
ESP

	x	y	z
x	4.744	0.542	0.000
y	0.542	8.465	0.000
z	0.000	0.000	3.025

<r²>	105.217
(<r²>)^1/2	10.258

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

using model chemistry: wB97X-D/TZVP

States and conformations

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