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	hartrees
Energy at 0K	-264.263339
Energy at 298.15K	-264.264968
HF Energy	-264.263339
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	3381	40.27
2	A'	3389	3331	27.98
3	A'	2183	2146	52.46
4	A'	1682	1653	183.20
5	A'	1341	1318	32.32
6	A'	1061	1043	375.24
7	A'	784	771	11.35
8	A'	690	678	42.46
9	A'	584	574	7.76
10	A'	497	489	25.39
11	A'	180	177	5.45
12	A"	779	766	1.05
13	A"	748	736	78.27
14	A"	610	599	115.53
15	A"	268	264	14.15

Atom	x (Å)	y (Å)
C1	0.000	0.478
C2	-0.206	-0.947
C3	-0.547	-2.112
O4	1.364	0.761
O5	-0.879	1.347
H6	-0.813	-3.146
H7	1.454	1.761

	C1	C2	C3	O4	O5	H6	H7
C1		1.4399	2.6476	1.3931	1.2362	3.7137	1.9395
C2	1.4399		1.2143	2.3204	2.3909	2.2808	3.1768
C3	2.6476	1.2143		3.4513	3.4756	1.0668	4.3602
O4	1.3931	2.3204	3.4513		2.3182	4.4725	1.0039
O5	1.2362	2.3909	3.4756	2.3182		4.4934	2.3696
H6	3.7137	2.2808	1.0668	4.4725	4.4934		5.4053
H7	1.9395	3.1768	4.3602	1.0039	2.3696	5.4053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	170.201	C1	O4	H7	109.027
C2	C1	O4	110.720	C2	C1	O5	125.393
C2	C3	H6	175.559	O4	C1	O5	123.887

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

using model chemistry: B97D3/3-21G

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	0.443
2	C	0.135
3	C	-0.286
4	O	-0.511
5	O	-0.428
6	H	0.273
7	H	0.373

	x	y	z	Total
	0.933	-0.863	0.000	1.272
CHELPG
AIM
ESP

	x	y	z
x	3.793	1.133	0.000
y	1.133	7.930	0.000
z	0.000	0.000	1.531

<r²>	107.462
(<r²>)^1/2	10.366

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

using model chemistry: B97D3/3-21G

States and conformations

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