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	hartrees
Energy at 0K	-265.872748
Energy at 298.15K	-265.874519
HF Energy	-265.872748
Nuclear repulsion energy	145.062346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3829	116.52
2	A'	3479	3479	55.00
3	A'	2271	2271	77.36
4	A'	1884	1884	400.88
5	A'	1387	1387	129.25
6	A'	1217	1217	369.11
7	A'	841	841	40.44
8	A'	745	745	37.03
9	A'	615	615	7.22
10	A'	543	543	26.02
11	A'	198	198	5.78
12	A"	795	795	79.81
13	A"	775	775	15.20
14	A"	600	600	92.09
15	A"	252	252	9.31

Atom	x (Å)	y (Å)
C1	0.000	0.496
C2	-0.231	-0.942
C3	-0.472	-2.115
O4	1.308	0.781
O5	-0.869	1.317
H6	-0.683	-3.158
H7	1.385	1.745

	C1	C2	C3	O4	O5	H6	H7
C1		1.4560	2.6527	1.3390	1.1955	3.7172	1.8652
C2	1.4560		1.1972	2.3106	2.3470	2.2619	3.1356
C3	2.6527	1.1972		3.3990	3.4547	1.0647	4.2831
O4	1.3390	2.3106	3.3990		2.2420	4.4139	0.9672
O5	1.1955	2.3470	3.4547	2.2420		4.4791	2.2938
H6	3.7172	2.2619	1.0647	4.4139	4.4791		5.3215
H7	1.8652	3.1356	4.2831	0.9672	2.2938	5.3215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.579	C1	O4	H7	106.840
C2	C1	O4	111.449	C2	C1	O5	124.248
C2	C3	H6	179.882	O4	C1	O5	124.302

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

using model chemistry: M06-2X/6-311G**

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	0.315
2	C	0.012
3	C	-0.083
4	O	-0.340
5	O	-0.332
6	H	0.145
7	H	0.283

	x	y	z	Total
	1.199	-1.025	0.000	1.577
CHELPG
AIM
ESP

	x	y	z
x	4.203	0.633	0.000
y	0.633	7.938	0.000
z	0.000	0.000	2.524

<r²>	105.300
(<r²>)^1/2	10.262

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

using model chemistry: M06-2X/6-311G**

States and conformations

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