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	hartrees
Energy at 0K	-265.841783
Energy at 298.15K	-265.843486
HF Energy	-265.841783
Nuclear repulsion energy	144.652254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3630	108.58
2	A'	3502	3334	56.37
3	A'	2255	2147	75.31
4	A'	1832	1744	406.65
5	A'	1380	1313	149.12
6	A'	1200	1142	348.20
7	A'	843	802	30.84
8	A'	678	646	51.58
9	A'	604	574	6.20
10	A'	532	506	28.63
11	A'	192	183	6.49
12	A"	786	748	61.43
13	A"	731	695	35.59
14	A"	613	583	96.92
15	A"	262	249	8.75

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.218	-0.940
C3	-0.459	-2.122
O4	1.307	0.795
O5	-0.885	1.310
H6	-0.674	-3.167
H7	1.368	1.762

	C1	C2	C3	O4	O5	H6	H7
C1		1.4448	2.6506	1.3421	1.2082	3.7169	1.8690
C2	1.4448		1.2066	2.3098	2.3473	2.2732	3.1330
C3	2.6506	1.2066		3.4102	3.4590	1.0666	4.2925
O4	1.3421	2.3098	3.4102		2.2517	4.4295	0.9689
O5	1.2082	2.3473	3.4590	2.2517		4.4824	2.2978
H6	3.7169	2.2732	1.0666	4.4295	4.4824		5.3352
H7	1.8690	3.1330	4.2925	0.9689	2.2978	5.3352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.146	C1	O4	H7	106.833
C2	C1	O4	111.899	C2	C1	O5	124.199
C2	C3	H6	179.928	O4	C1	O5	123.902

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

using model chemistry: mPW1PW91/6-31+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	0.322
2	C	0.395
3	C	-0.547
4	O	-0.411
5	O	-0.403
6	H	0.260
7	H	0.383

	x	y	z	Total
	1.262	-1.208	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	5.070	0.536	0.000
y	0.536	8.876	0.000
z	0.000	0.000	3.247

<r²>	105.803
(<r²>)^1/2	10.286

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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