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	hartrees
Energy at 0K	-262.311376
Energy at 298.15K	-262.312728
HF Energy	-262.311376
Nuclear repulsion energy	140.556341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3325	10.19
2	A'	3710	3260	137.59
3	A'	2392	2102	97.82
4	A'	1862	1637	69.74
5	A'	1491	1310	27.59
6	A'	1238	1088	202.76
7	A'	819	720	24.91
8	A'	775	681	17.58
9	A'	596	524	1.22
10	A'	474	416	20.68
11	A'	182	160	2.66
12	A"	786	690	18.01
13	A"	694	610	17.14
14	A"	631	554	65.24
15	A"	258	226	4.67

Atom	x (Å)	y (Å)
C1	0.000	0.492
C2	-0.279	-0.963
C3	-0.562	-2.134
O4	1.396	0.718
O5	-0.843	1.416
H6	-0.811	-3.185
H7	1.438	1.740

	C1	C2	C3	O4	O5	H6	H7
C1		1.4814	2.6850	1.4138	1.2508	3.7652	1.9042
C2	1.4814		1.2044	2.3727	2.4449	2.2848	3.2023
C3	2.6850	1.2044		3.4590	3.5606	1.0804	4.3597
O4	1.4138	2.3727	3.4590		2.3449	4.4834	1.0230
O5	1.2508	2.4449	3.5606	2.3449		4.6010	2.3040
H6	3.7652	2.2848	1.0804	4.4834	4.6010		5.4142
H7	1.9042	3.2023	4.3597	1.0230	2.3040	5.4142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.253	C1	O4	H7	101.579
C2	C1	O4	110.059	C2	C1	O5	126.765
C2	C3	H6	179.690	O4	C1	O5	123.177

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

using model chemistry: mPW1PW91/STO-3G

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	0.214
2	C	-0.051
3	C	-0.102
4	O	-0.209
5	O	-0.197
6	H	0.133
7	H	0.213

	x	y	z	Total
	0.730	-0.272	0.000	0.779
CHELPG
AIM
ESP

	x	y	z
x	2.466	0.801	0.000
y	0.801	5.691	0.000
z	0.000	0.000	0.662

<r²>	108.719
(<r²>)^1/2	10.427

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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