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	hartrees
Energy at 0K	-265.806788
Energy at 298.15K	-265.808461
HF Energy	-265.806788
Nuclear repulsion energy	144.368778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3629	101.53
2	A'	3485	3346	55.61
3	A'	2238	2148	72.78
4	A'	1811	1739	394.54
5	A'	1367	1312	136.71
6	A'	1186	1139	356.39
7	A'	835	802	28.29
8	A'	665	638	51.58
9	A'	599	575	5.39
10	A'	527	506	28.32
11	A'	191	183	6.37
12	A"	779	748	59.99
13	A"	718	689	34.27
14	A"	609	585	96.51
15	A"	261	251	8.37

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.218	-0.941
C3	-0.462	-2.125
O4	1.311	0.796
O5	-0.887	1.312
H6	-0.680	-3.170
H7	1.369	1.766

	C1	C2	C3	O4	O5	H6	H7
C1		1.4453	2.6532	1.3465	1.2112	3.7209	1.8731
C2	1.4453		1.2088	2.3139	2.3506	2.2768	3.1378
C3	2.6532	1.2088		3.4169	3.4634	1.0680	4.3001
O4	1.3465	2.3139	3.4169		2.2576	4.4381	0.9713
O5	1.2112	2.3506	3.4634	2.2576		4.4876	2.3017
H6	3.7209	2.2768	1.0680	4.4381	4.4876		5.3446
H7	1.8731	3.1378	4.3001	0.9713	2.3017	5.3446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.011	C1	O4	H7	106.708
C2	C1	O4	111.908	C2	C1	O5	124.238
C2	C3	H6	179.889	O4	C1	O5	123.854

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

using model chemistry: B3PW91/6-31+G**

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	0.299
2	C	0.358
3	C	-0.478
4	O	-0.407
5	O	-0.403
6	H	0.253
7	H	0.379

	x	y	z	Total
	1.247	-1.202	0.000	1.732
CHELPG
AIM
ESP

	x	y	z
x	5.117	0.561	0.000
y	0.561	8.981	0.000
z	0.000	0.000	3.249

<r²>	106.097
(<r²>)^1/2	10.300

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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