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	hartrees
Energy at 0K	-265.857178
Energy at 298.15K	-265.858824
HF Energy	-265.857178
Nuclear repulsion energy	142.006204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3503	63.99
2	A'	3488	3353	50.77
3	A'	2212	2127	92.45
4	A'	1674	1609	326.36
5	A'	1331	1279	83.50
6	A'	1099	1056	405.54
7	A'	809	778	12.47
8	A'	715	688	56.28
9	A'	597	574	5.51
10	A'	505	485	33.45
11	A'	192	185	6.58
12	A"	761	732	58.92
13	A"	739	710	49.51
14	A"	596	573	146.95
15	A"	265	255	11.97

Atom	x (Å)	y (Å)
C1	0.000	0.480
C2	-0.252	-0.943
C3	-0.527	-2.133
O4	1.358	0.758
O5	-0.868	1.369
H6	-0.759	-3.175
H7	1.510	1.731

	C1	C2	C3	O4	O5	H6	H7
C1		1.4452	2.6655	1.3862	1.2418	3.7335	1.9613
C2	1.4452		1.2212	2.3419	2.3922	2.2893	3.2027
C3	2.6655	1.2212		3.4509	3.5179	1.0682	4.3683
O4	1.3862	2.3419	3.4509		2.3080	4.4668	0.9855
O5	1.2418	2.3922	3.5179	2.3080		4.5453	2.4054
H6	3.7335	2.2893	1.0682	4.4668	4.5453		5.4062
H7	1.9613	3.2027	4.3683	0.9855	2.4054	5.4062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.011	C1	O4	H7	110.436
C2	C1	O4	111.589	C2	C1	O5	125.645
C2	C3	H6	179.521	O4	C1	O5	122.766

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

using model chemistry: B3LYP/SDD

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	0.194
2	C	0.132
3	C	-0.335
4	O	-0.430
5	O	-0.242
6	H	0.285
7	H	0.395

	x	y	z	Total
	1.102	-1.340	0.000	1.734
CHELPG
AIM
ESP

	x	y	z
x	4.343	0.782	0.000
y	0.782	8.486	0.000
z	0.000	0.000	2.192

<r²>	108.713
(<r²>)^1/2	10.427

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

using model chemistry: B3LYP/SDD

States and conformations

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