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	hartrees
Energy at 0K	-265.628037
Energy at 298.15K	-265.629739
HF Energy	-265.628037
Nuclear repulsion energy	144.705357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3632	90.88
2	A'	3502	3342	53.05
3	A'	2261	2157	74.42
4	A'	1856	1771	332.45
5	A'	1399	1335	132.38
6	A'	1208	1153	337.45
7	A'	844	806	32.09
8	A'	671	640	44.34
9	A'	606	578	4.78
10	A'	533	509	30.21
11	A'	196	187	4.83
12	A"	785	749	70.74
13	A"	714	682	19.79
14	A"	622	594	92.54
15	A"	261	249	6.72

Atom	x (Å)	y (Å)
C1	0.000	0.490
C2	-0.220	-0.939
C3	-0.460	-2.121
O4	1.308	0.790
O5	-0.883	1.313
H6	-0.675	-3.166
H7	1.358	1.758

	C1	C2	C3	O4	O5	H6	H7
C1		1.4456	2.6510	1.3416	1.2074	3.7178	1.8583
C2	1.4456		1.2062	2.3070	2.3480	2.2733	3.1248
C3	2.6510	1.2062		3.4058	3.4602	1.0671	4.2842
O4	1.3416	2.3070	3.4058		2.2521	4.4254	0.9695
O5	1.2074	2.3480	3.4602	2.2521		4.4842	2.2847
H6	3.7178	2.2733	1.0671	4.4254	4.4842		5.3278
H7	1.8583	3.1248	4.2842	0.9695	2.2847	5.3278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.235	C1	O4	H7	105.913
C2	C1	O4	111.676	C2	C1	O5	124.263
C2	C3	H6	179.867	O4	C1	O5	124.061

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

using model chemistry: HSEh1PBE/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	0.445
2	C	0.291
3	C	-0.400
4	O	-0.471
5	O	-0.433
6	H	0.223
7	H	0.345

	x	y	z	Total
	1.237	-1.046	0.000	1.620
CHELPG
AIM
ESP

	x	y	z
x	3.994	0.702	0.000
y	0.702	8.046	0.000
z	0.000	0.000	2.195

<r²>	105.158
(<r²>)^1/2	10.255

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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