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	hartrees
Energy at 0K	-265.856383
Energy at 298.15K	-265.858057
HF Energy	-265.856383
Nuclear repulsion energy	144.901280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3611	65.98
2	A'	3470	3341	39.94
3	A'	2233	2149	69.10
4	A'	1825	1757	363.18
5	A'	1379	1328	80.23
6	A'	1200	1155	402.88
7	A'	834	803	30.79
8	A'	665	640	41.72
9	A'	604	582	5.89
10	A'	534	514	29.04
11	A'	195	188	5.80
12	A"	788	758	77.30
13	A"	708	682	16.47
14	A"	622	599	101.35
15	A"	245	236	8.98

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.216	-0.940
C3	-0.469	-2.115
O4	1.308	0.792
O5	-0.881	1.308
H6	-0.685	-3.159
H7	1.373	1.759

	C1	C2	C3	O4	O5	H6	H7
C1		1.4448	2.6452	1.3431	1.2027	3.7109	1.8705
C2	1.4448		1.2017	2.3075	2.3438	2.2676	3.1318
C3	2.6452	1.2017		3.4072	3.4470	1.0660	4.2891
O4	1.3431	2.3075	3.4072		2.2489	4.4252	0.9685
O5	1.2027	2.3438	3.4470	2.2489		4.4705	2.2986
H6	3.7109	2.2676	1.0660	4.4252	4.4705		5.3306
H7	1.8705	3.1318	4.2891	0.9685	2.2986	5.3306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.454	C1	O4	H7	106.908
C2	C1	O4	111.669	C2	C1	O5	124.321
C2	C3	H6	179.553	O4	C1	O5	124.009

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

using model chemistry: B3PW91/6-311G*

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	0.265
2	C	0.067
3	C	-0.211
4	O	-0.492
5	O	-0.311
6	H	0.263
7	H	0.419

	x	y	z	Total
	1.194	-0.965	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	4.297	0.721	0.000
y	0.721	8.222	0.000
z	0.000	0.000	2.499

<r²>	105.201
(<r²>)^1/2	10.257

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

using model chemistry: B3PW91/6-311G*

States and conformations

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