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	hartrees
Energy at 0K	-264.547820
Energy at 298.15K	-264.549821
HF Energy	-264.547820
Nuclear repulsion energy	146.667087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4101	3717	151.73
2	A'	3615	3276	48.66
3	A'	2404	2179	87.40
4	A'	1991	1805	536.24
5	A'	1483	1344	145.55
6	A'	1310	1188	399.28
7	A'	885	802	47.96
8	A'	829	751	45.44
9	A'	662	600	8.38
10	A'	579	524	27.03
11	A'	220	200	6.75
12	A"	885	802	16.92
13	A"	869	788	91.63
14	A"	622	564	97.15
15	A"	278	252	10.47

Atom	x (Å)	y (Å)
C1	0.000	0.486
C2	-0.252	-0.939
C3	-0.462	-2.094
O4	1.289	0.777
O5	-0.843	1.309
H6	-0.649	-3.132
H7	1.369	1.721

	C1	C2	C3	O4	O5	H6	H7
C1		1.4479	2.6211	1.3211	1.1777	3.6757	1.8431
C2	1.4479		1.1732	2.3068	2.3247	2.2277	3.1150
C3	2.6211	1.1732		3.3628	3.4238	1.0546	4.2310
O4	1.3211	2.3068	3.3628		2.1967	4.3628	0.9466
O5	1.1777	2.3247	3.4238	2.1967		4.4447	2.2497
H6	3.6757	2.2277	1.0546	4.3628	4.4447		5.2550
H7	1.8431	3.1150	4.2310	0.9466	2.2497	5.2550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.702	C1	O4	H7	107.589
C2	C1	O4	112.752	C2	C1	O5	124.278
C2	C3	H6	179.869	O4	C1	O5	122.970

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

using model chemistry: HF/Def2TZVPP

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	0.401
2	C	-0.218
3	C	0.125
4	O	-0.349
5	O	-0.403
6	H	0.199
7	H	0.244

	x	y	z	Total
	1.431	-1.232	0.000	1.888
CHELPG
AIM
ESP

	x	y	z
x	4.647	0.394	0.000
y	0.394	7.840	0.000
z	0.000	0.000	3.348

<r²>	103.913
(<r²>)^1/2	10.194

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

using model chemistry: HF/Def2TZVPP

States and conformations

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