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	hartrees
Energy at 0K	-264.306303
Energy at 298.15K	-264.308123
HF Energy	-264.306303
Nuclear repulsion energy	143.542691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3346	68.20
2	A'	3464	3281	51.83
3	A'	2283	2163	75.88
4	A'	1803	1708	247.31
5	A'	1405	1331	81.32
6	A'	1145	1085	379.11
7	A'	823	780	32.50
8	A'	798	756	37.41
9	A'	624	591	12.96
10	A'	530	502	27.05
11	A'	186	176	6.14
12	A"	882	835	5.31
13	A"	801	759	87.35
14	A"	608	576	143.85
15	A"	286	271	16.21

Atom	x (Å)	y (Å)
C1	0.000	0.486
C2	-0.251	-0.938
C3	-0.542	-2.104
O4	1.347	0.727
O5	-0.841	1.369
H6	-0.785	-3.139
H7	1.503	1.709

	C1	C2	C3	O4	O5	H6	H7
C1		1.4454	2.6461	1.3682	1.2200	3.7086	1.9380
C2	1.4454		1.2022	2.3077	2.3812	2.2650	3.1754
C3	2.6461	1.2022		3.4038	3.4862	1.0628	4.3272
O4	1.3682	2.3077	3.4038		2.2803	4.4151	0.9941
O5	1.2200	2.3812	3.4862	2.2803		4.5083	2.3690
H6	3.7086	2.2650	1.0628	4.4151	4.5083		5.3609
H7	1.9380	3.1754	4.3272	0.9941	2.3690	5.3609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.988	C1	O4	H7	109.222
C2	C1	O4	110.178	C2	C1	O5	126.389
C2	C3	H6	179.200	O4	C1	O5	123.433

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

using model chemistry: M06-2X/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	0.551
2	C	0.083
3	C	-0.309
4	O	-0.570
5	O	-0.446
6	H	0.295
7	H	0.396

	x	y	z	Total
	0.990	-1.025	0.000	1.425
CHELPG
AIM
ESP

	x	y	z
x	3.455	0.847	0.000
y	0.847	7.218	0.000
z	0.000	0.000	1.463

<r²>	106.500
(<r²>)^1/2	10.320

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

using model chemistry: M06-2X/3-21G*

States and conformations

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