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	hartrees
Energy at 0K	-265.643623
Energy at 298.15K	-265.645254
HF Energy	-265.643623
Nuclear repulsion energy	144.514578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3644	101.11
2	A'	3494	3359	56.33
3	A'	2250	2163	71.81
4	A'	1820	1750	374.70
5	A'	1376	1324	113.27
6	A'	1201	1155	354.90
7	A'	838	806	26.42
8	A'	652	627	41.03
9	A'	594	571	5.21
10	A'	529	509	27.56
11	A'	183	176	6.06
12	A"	779	749	57.22
13	A"	700	673	22.63
14	A"	622	598	80.89
15	A"	228	219	8.18

Atom	x (Å)	y (Å)
C1	0.000	0.490
C2	-0.213	-0.941
C3	-0.461	-2.125
O4	1.308	0.800
O5	-0.888	1.308
H6	-0.672	-3.176
H7	1.358	1.768

	C1	C2	C3	O4	O5	H6	H7
C1		1.4467	2.6556	1.3439	1.2069	3.7268	1.8648
C2	1.4467		1.2100	2.3117	2.3475	2.2815	3.1316
C3	2.6556	1.2100		3.4183	3.4594	1.0714	4.2972
O4	1.3439	2.3117	3.4183		2.2534	4.4412	0.9692
O5	1.2069	2.3475	3.4594	2.2534		4.4887	2.2926
H6	3.7268	2.2815	1.0714	4.4412	4.4887		5.3442
H7	1.8648	3.1316	4.2972	0.9692	2.2926	5.3442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.676	C1	O4	H7	106.323
C2	C1	O4	111.815	C2	C1	O5	124.165
C2	C3	H6	179.537	O4	C1	O5	124.020

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

using model chemistry: PBE1PBE/aug-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	0.795
2	C	-0.376
3	C	0.942
4	O	-0.509
5	O	-0.569
6	H	-0.546
7	H	0.263

	x	y	z	Total
	1.269	-1.185	0.000	1.736
CHELPG
AIM
ESP

	x	y	z
x	5.783	0.557	-0.000
y	0.557	9.251	-0.001
z	-0.000	-0.001	4.104

<r²>	106.041
(<r²>)^1/2	10.298

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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