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	hartrees
Energy at 0K	-265.890389
Energy at 298.15K	-265.892094
HF Energy	-265.890389
Nuclear repulsion energy	145.178886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3615	69.71
2	A'	3490	3331	39.84
3	A'	2251	2148	72.11
4	A'	1847	1762	375.36
5	A'	1392	1329	89.33
6	A'	1216	1160	399.44
7	A'	842	803	33.30
8	A'	677	646	40.98
9	A'	610	582	6.59
10	A'	538	513	29.45
11	A'	196	187	5.85
12	A"	795	759	79.22
13	A"	719	686	17.00
14	A"	626	598	101.04
15	A"	247	235	9.21

Atom	x (Å)	y (Å)
C1	0.000	0.489
C2	-0.216	-0.939
C3	-0.466	-2.112
O4	1.304	0.792
O5	-0.879	1.305
H6	-0.679	-3.155
H7	1.370	1.755

	C1	C2	C3	O4	O5	H6	H7
C1		1.4441	2.6425	1.3390	1.2000	3.7069	1.8657
C2	1.4441		1.1996	2.3036	2.3405	2.2642	3.1265
C3	2.6425	1.1996		3.4010	3.4428	1.0646	4.2813
O4	1.3390	2.3036	3.4010		2.2430	4.4174	0.9659
O5	1.2000	2.3405	3.4428	2.2430		4.4654	2.2935
H6	3.7069	2.2642	1.0646	4.4174	4.4654		5.3211
H7	1.8657	3.1265	4.2813	0.9659	2.2935	5.3211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.574	C1	O4	H7	106.970
C2	C1	O4	111.675	C2	C1	O5	124.292
C2	C3	H6	179.533	O4	C1	O5	124.033

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

using model chemistry: mPW1PW91/6-311G*

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	0.273
2	C	0.069
3	C	-0.211
4	O	-0.498
5	O	-0.316
6	H	0.261
7	H	0.422

	x	y	z	Total
	1.203	-0.975	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	4.255	0.696	0.000
y	0.696	8.127	0.000
z	0.000	0.000	2.491

<r²>	104.897
(<r²>)^1/2	10.242

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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