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	hartrees
Energy at 0K	-264.473510
Energy at 298.15K	-264.475459
HF Energy	-264.473510
Nuclear repulsion energy	145.932632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4100	3734	149.62
2	A'	3627	3303	51.24
3	A'	2405	2190	92.43
4	A'	1980	1803	533.14
5	A'	1483	1350	118.20
6	A'	1318	1201	419.85
7	A'	885	806	43.16
8	A'	779	709	44.82
9	A'	652	594	7.63
10	A'	575	523	28.80
11	A'	210	192	6.52
12	A"	860	783	85.68
13	A"	837	762	18.70
14	A"	636	579	98.47
15	A"	263	239	9.56

Atom	x (Å)	y (Å)
C1	0.000	0.498
C2	-0.239	-0.942
C3	-0.460	-2.112
O4	1.293	0.784
O5	-0.860	1.311
H6	-0.660	-3.155
H7	1.391	1.728

	C1	C2	C3	O4	O5	H6	H7
C1		1.4601	2.6503	1.3247	1.1837	3.7126	1.8567
C2	1.4601		1.1904	2.3084	2.3376	2.2527	3.1284
C3	2.6503	1.1904		3.3855	3.4466	1.0623	4.2627
O4	1.3247	2.3084	3.3855		2.2172	4.3970	0.9489
O5	1.1837	2.3376	3.4466	2.2172		4.4712	2.2894
H6	3.7126	2.2527	1.0623	4.3970	4.4712		5.2963
H7	1.8567	3.1284	4.2627	0.9489	2.2894	5.2963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.728	C1	O4	H7	108.369
C2	C1	O4	111.892	C2	C1	O5	123.967
C2	C3	H6	179.873	O4	C1	O5	124.141

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

using model chemistry: HF/aug-cc-pVDZ

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	0.962
2	C	-0.360
3	C	0.896
4	O	-0.632
5	O	-0.681
6	H	-0.445
7	H	0.261

	x	y	z	Total
	1.409	-1.295	0.000	1.914
CHELPG
AIM
ESP

	x	y	z
x	5.217	0.356	0.000
y	0.356	8.212	0.000
z	0.000	0.000	3.930

<r²>	104.934
(<r²>)^1/2	10.244

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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