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	hartrees
Energy at 0K	-265.786599
Energy at 298.15K	-265.788263
HF Energy	-265.786599
Nuclear repulsion energy	144.424112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3556	81.99
2	A'	3496	3345	45.51
3	A'	2247	2150	71.88
4	A'	1838	1758	325.12
5	A'	1391	1331	104.18
6	A'	1202	1150	359.85
7	A'	837	801	29.53
8	A'	653	624	45.50
9	A'	602	576	3.89
10	A'	530	507	30.00
11	A'	195	187	4.74
12	A"	779	746	70.83
13	A"	697	667	18.44
14	A"	628	601	96.10
15	A"	261	250	6.50

Atom	x (Å)	y (Å)
C1	0.000	0.489
C2	-0.221	-0.940
C3	-0.467	-2.122
O4	1.313	0.788
O5	-0.882	1.317
H6	-0.686	-3.168
H7	1.364	1.762

	C1	C2	C3	O4	O5	H6	H7
C1		1.4460	2.6526	1.3468	1.2098	3.7205	1.8654
C2	1.4460		1.2074	2.3110	2.3516	2.2757	3.1323
C3	2.6526	1.2074		3.4115	3.4640	1.0682	4.2936
O4	1.3468	2.3110	3.4115		2.2581	4.4324	0.9748
O5	1.2098	2.3516	3.4640	2.2581		4.4888	2.2896
H6	3.7205	2.2757	1.0682	4.4324	4.4888		5.3386
H7	1.8654	3.1323	4.2936	0.9748	2.2896	5.3386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.066	C1	O4	H7	105.817
C2	C1	O4	111.632	C2	C1	O5	124.384
C2	C3	H6	179.869	O4	C1	O5	123.984

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

using model chemistry: B3PW91/6-31G*

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	0.430
2	C	0.334
3	C	-0.467
4	O	-0.554
5	O	-0.431
6	H	0.255
7	H	0.433

	x	y	z	Total
	1.202	-1.052	0.000	1.597
CHELPG
AIM
ESP

	x	y	z
x	4.012	0.722	0.000
y	0.722	8.075	0.000
z	0.000	0.000	2.180

<r²>	105.423
(<r²>)^1/2	10.268

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

using model chemistry: B3PW91/6-31G*

States and conformations

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