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	hartrees
Energy at 0K	-265.953589
Energy at 298.15K	-265.955075
HF Energy	-265.953589
Nuclear repulsion energy	143.320920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3571	66.94
2	A'	3399	3391	55.23
3	A'	2153	2148	54.65
4	A'	1693	1689	324.92
5	A'	1298	1295	48.68
6	A'	1097	1094	410.41
7	A'	791	789	14.77
8	A'	636	635	42.65
9	A'	580	578	2.77
10	A'	510	508	23.26
11	A'	186	186	5.94
12	A"	735	733	65.57
13	A"	661	659	10.30
14	A"	565	564	88.84
15	A"	219	219	6.96

Atom	x (Å)	y (Å)
C1	0.000	0.486
C2	-0.226	-0.943
C3	-0.494	-2.124
O4	1.339	0.785
O5	-0.884	1.326
H6	-0.727	-3.167
H7	1.404	1.765

	C1	C2	C3	O4	O5	H6	H7
C1		1.4466	2.6559	1.3723	1.2191	3.7242	1.8995
C2	1.4466		1.2107	2.3321	2.3618	2.2794	3.1610
C3	2.6559	1.2107		3.4384	3.4714	1.0687	4.3272
O4	1.3723	2.3321	3.4384		2.2877	4.4596	0.9818
O5	1.2191	2.3618	3.4714	2.2877		4.4950	2.3297
H6	3.7242	2.2794	1.0687	4.4596	4.4950		5.3725
H7	1.8995	3.1610	4.3272	0.9818	2.3297	5.3725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.265	C1	O4	H7	106.398
C2	C1	O4	111.620	C2	C1	O5	124.529
C2	C3	H6	179.870	O4	C1	O5	123.851

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

using model chemistry: BLYP/TZVP

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	0.076
2	C	-0.054
3	C	-0.002
4	O	-0.246
5	O	-0.244
6	H	0.180
7	H	0.290

	x	y	z	Total
	1.122	-1.148	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	5.176	0.802	0.000
y	0.802	9.322	0.000
z	0.000	0.000	3.147

<r²>	107.372
(<r²>)^1/2	10.362

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

using model chemistry: BLYP/TZVP

States and conformations

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